SCS-C006636

xishaglaucumin B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton crassocaule (NA)

Original source name: Sarcophyton crassocaule | S. crassocaule

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton crassocaule

South China Sea · -20 m

DOI: 10.3390/md22120536 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.5 Da

Threshold ≤ 500

ALogP

4.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

C/C1=C\C=C(\C(C)C)CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC1

InChIKey:

                        HLZAFQLCVOUSQF-UUWADXCZSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-15(2)18-11-9-16(3)7-6-8-17(4)10-12-19(21)20(5,22)14-13-18/h8-9,11,15,19,21-22H,6-7,10,12-14H2,1-5H3/b16-9+,17-8+,18-11+/t19-,20+/m0/s1

Calculated Properties

ALogP:

4.928 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006636

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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