SCS-C002883

meroterpenoid

Pathway: Terpenoids Superclass: Diterpenoids Class: Labdane diterpenoids

Chemical Structure

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Source Information

Dysidea sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species NA

Hainan Island

DOI: 10.1039/b805113p · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

358.5 Da

Threshold ≤ 500

ALogP

4.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O4

Molecular Weight:

358.4780 Da

SMILES:

CC(=O)OC1C(=O)C=C2O[C@@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C=C21

InChIKey:

                        GLYABINVFYVNCX-DUNLSBIDSA-N
                        
                    

InChI:

InChI=1S/C22H30O4/c1-13(23)25-19-14-11-18-21(4)9-6-8-20(2,3)17(21)7-10-22(18,5)26-16(14)12-15(19)24/h11-12,17-19H,6-10H2,1-5H3/t17-,18+,19?,21-,22-/m0/s1

Calculated Properties

ALogP:

4.343 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002883

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Labdane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD17002

Biological Activity Data

No bioactivity data available for this compound.

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