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1,2-Dihydro-a-elaterin

ChemSpider ID: 4444693
Molecular Formula: C₃₂H₄₆O₈
Average mass: 558.70282 Da
Monoisotopic mass: 558.319275 Da
Systematic name

(2S,4R,9β,16α,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate
SMILES and InChIs

SMILES:

O=C(OC(/C=C/C(=O)[C@](O)([C@H]2[C@H](O)C[C@]3([C@@H]4C/C=C1/C(C(=O)[C@@H](O)C[C@H]1[C@@]4(C(=O)C[C@]23C)C)(C)C)C)C)(C)C)C Copied

Std. InChI:

InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 Copied

Std. InChIKey:

IXQKXEUSCPEQRD-DKRGWESNSA-N Copied
Cite this record
CSID:4444693, http://www.chemspider.com/Chemical-Structure.4444693.html (accessed 00:21, May 25, 2013) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2b,9b,10a,16a,23E)-25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione

(2S,4R,9β,16α,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate

1,2-Dihydro-a-elaterin

1,2-Dihydro-α-elaterin

19-Nor-9β,10α-lanosta-5,23-diene-3,11,22-trione, 2β,16α,20,25-tetrahydroxy-9-methyl-, 25-acetate

19-nor-9β,10α-Lanosta-5,23-diene-3,11,22-trione, 9-methyl-2β,16α,20,25-tetrahydroxy-, 25-acetate

19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2β,9β,10α,16α,23E)-

25-(Acetyloxy)-2b,16a,20-trihydroxy-9b-methyl-19-nor-10a-lanosta-5,23E-diene-3,11,22-trione

6199-67-3 [RN]

estr-5-ene-3,11-dione, 17-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (2β,9β,10α,16α,17β)-

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

C08794 [DBID]

NSC49451 [DBID]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.233	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	1.23	ACD/LogD (pH 7.4):	1.23
ACD/BCF (pH 5.5):	5.10	ACD/BCF (pH 7.4):	5.10
ACD/KOC (pH 5.5):	111.63	ACD/KOC (pH 7.4):	111.63
#H bond acceptors:	8	#H bond donors:	3
#Freely Rotating Bonds:	9	Polar Surface Area:	138.2 Å²
Index of Refraction:	1.568	Molar Refractivity:	148.389 cm³
Molar Volume:	453.285 cm³	Polarizability:	58.826 10^-24cm³
Surface Tension:	53.3610000610352 dyne/cm	Density:	1.233 g/cm³
Flash Point:	218.754 °C	Enthalpy of Vaporization:	117.038 kJ/mol
Boiling Point:	699.31 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00

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1,2-Dihydro-a-elaterin

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1,2-Dihydro-a-elaterin

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