SCS-C007275

(+)-sarcophytol A acetate

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton glaucum (NA)

Original source name: Sarcophyton glaucum | S. glaucum

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

South China Sea · -20 m

DOI: 10.1016/j.bmc.2021.116139 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

330.5 Da

Threshold ≤ 500

ALogP

6.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H34O2

Molecular Weight:

330.5120 Da

SMILES:

CC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\1C(C)C

InChIKey:

                        NQBWCMIADAARIG-NDMPPUERSA-N
                        
                    

InChI:

InChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h9,12-14,16,22H,7-8,10-11,15H2,1-6H3/b17-9+,18-13+,19-12+,21-14-/t22-/m0/s1

Calculated Properties

ALogP:

6.303 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007275

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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