SCS-C005082

leptosterol B

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Download: SDF SMILES

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

472.7 Da

Threshold ≤ 500

ALogP

6.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H48O4

Molecular Weight:

472.7100 Da

SMILES:

CC(=O)OCC[C@]1(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]1[C@@H]1CC=C2C[C@@H](O)CC[C@]2(C)C1=O

InChIKey:

                        AXJAPIKLGIZTPC-KAYCTABQSA-N
                        
                    

InChI:

InChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)26-12-13-27(30(26,7)16-17-34-22(5)31)25-11-10-23-18-24(32)14-15-29(23,6)28(25)33/h8-10,19-21,24-27,32H,11-18H2,1-7H3/b9-8+/t20-,21+,24-,25-,26+,27-,29-,30+/m0/s1

Calculated Properties

ALogP:

6.523 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005082

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: CMNPD21697

Biological Activity Data

No bioactivity data available for this compound.

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