SCS-C005080

leptosterol A

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Source Information

Sinularia leptoclados (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia leptoclados

Dongsha Atoll

DOI: 10.1246/bcsj.20110046 · Bulletin of the Chemical Society of Japan

Drug-likeness (Lipinski Ro5)

Molecular Weight

430.7 Da

Threshold ≤ 500

ALogP

5.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H46O3

Molecular Weight:

430.6730 Da

SMILES:

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO

InChIKey:

                        MQCRZQOWPNHCIA-FTVWZDDESA-N
                        
                    

InChI:

InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h7-9,18-20,22-25,29-30H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,27-,28+/m0/s1

Calculated Properties

ALogP:

5.952 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8214 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005080

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21696

Biological Activity Data

No bioactivity data available for this compound.

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