SCS-C004272

anthogorgiene P

Pathway: Terpenoids Superclass: Diterpenoids Class: Serrulatane and Biflorane diterpenoids

Chemical Structure

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Source Information

Anthogorgia sp. (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Anthogorgia Species NA

Weizhou Island

DOI: 10.1002/cjoc.201200412 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

286.5 Da

Threshold ≤ 500

ALogP

5.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30O

Molecular Weight:

286.4590 Da

SMILES:

CC(C)=CCCC(C)[C@H]1CC[C@H](C)[C@]23C(=O)C=C(C)[C@H]2[C@H]13

InChIKey:

                        MRNGUJFIOCNXRR-MIZODURMSA-N
                        
                    

InChI:

InChI=1S/C20H30O/c1-12(2)7-6-8-13(3)16-10-9-15(5)20-17(21)11-14(4)18(20)19(16)20/h7,11,13,15-16,18-19H,6,8-10H2,1-5H3/t13?,15-,16+,18-,19-,20-/m0/s1

Calculated Properties

ALogP:

5.176 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004272

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Serrulatane and Biflorane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22875

Biological Activity Data

No bioactivity data available for this compound.

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