SCS-C006633

meijicrassolin 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

334.5 Da

Threshold ≤ 500

ALogP

6.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H38O2

Molecular Weight:

334.5440 Da

SMILES:

CO[C@]1(C)CC[C@]2(C(C)C)/C=C/C(C)(C)CC/C=C(\C)CC[C@@H]1O2

InChIKey:

                        QBGFJNVUKYTICL-WKTJYJLZSA-N
                        
                    

InChI:

InChI=1S/C22H38O2/c1-17(2)22-15-13-20(4,5)12-8-9-18(3)10-11-19(24-22)21(6,23-7)14-16-22/h9,13,15,17,19H,8,10-12,14,16H2,1-7H3/b15-13+,18-9+/t19-,21+,22-/m0/s1

Calculated Properties

ALogP:

6.068 lipophilicity

TPSA:

18.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006633

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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