SCS-C002978

lobophytolide A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Lobophytum sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species NA

Hainan Island

DOI: 10.4268/cjcmm20100212 · Zhongguo Zhong Yao Za Zhi

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.4 Da

Threshold ≤ 500

ALogP

5.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H28O2

Molecular Weight:

300.4420 Da

SMILES:

C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]12

InChIKey:

                        XDYGLOIAEQJWFP-JHHNTUBOSA-N
                        
                    

InChI:

InChI=1S/C20H28O2/c1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h7,10-11,18-19H,4-6,8-9,12-13H2,1-3H3/b14-7+,15-11+,16-10+/t18-,19-/m1/s1

Calculated Properties

ALogP:

5.277 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002978

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 CMNPD: CMNPD18276

Biological Activity Data

No bioactivity data available for this compound.

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