SCS-C003102

jaspolide D

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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Source Information

Jaspis sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Jaspis Species NA

Hainan Island

DOI: 10.1248/cpb.54.4 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.4 Da

Threshold ≤ 500

ALogP

3.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O3

Molecular Weight:

316.4410 Da

SMILES:

C/C(C=O)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C

InChIKey:

                        ZWLAVVPCVLMDMY-YIKNJPNDSA-N
                        
                    

InChI:

InChI=1S/C20H28O3/c1-12(11-21)17-13(22)10-15-19(4)9-7-16(23)18(2,3)14(19)6-8-20(15,17)5/h11,14-15H,6-10H2,1-5H3/b17-12+/t14-,15-,19-,20-/m0/s1

Calculated Properties

ALogP:

3.902 lipophilicity

TPSA:

51.21 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-C003102

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Malabaricane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16117

Biological Activity Data

No bioactivity data available for this compound.

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