SCS-C006679

xiguscabrate B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton ehrenbergi (soft coral)

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

South China Sea · -20 m · 20°54′–21°10′ N, 109°00′–109°15′ E

DOI: 10.3390/md23040170 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.5 Da

Threshold ≤ 500

ALogP

5.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H32O3

Molecular Weight:

332.4840 Da

SMILES:

COC(=O)/C1=C\CC/C(C)=C/C=C(/C(C)C)CC[C@]2(C)O[C@H]2CC1

InChIKey:

                        AGTRYXPYFCFOQN-QSOASCJBSA-N
                        
                    

InChI:

InChI=1S/C21H32O3/c1-15(2)17-10-9-16(3)7-6-8-18(20(22)23-5)11-12-19-21(4,24-19)14-13-17/h8-10,15,19H,6-7,11-14H2,1-5H3/b16-9+,17-10+,18-8-/t19-,21-/m0/s1

Calculated Properties

ALogP:

5.126 lipophilicity

TPSA:

38.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006679

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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