SCS-C007269

sarcophytolol

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

306.5 Da

Threshold ≤ 500

ALogP

5.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

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

InChIKey:

                        ICXWDMMNYVVGEK-RGFGKLNNSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-14(2)17-11-12-20(5)19(21)10-9-15(3)7-6-8-16(4)13-18(17)22-20/h7,13-14,17-19,21H,6,8-12H2,1-5H3/b15-7+,16-13+/t17-,18+,19-,20+/m0/s1

Calculated Properties

ALogP:

5.024 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007269

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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