SCS-C003040

jaspolide F

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

398.5 Da

Threshold ≤ 500

ALogP

5.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H34O4

Molecular Weight:

398.5430 Da

SMILES:

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

InChIKey:

                        CEXRBBOQMPVHFE-MHQBWBKESA-N
                        
                    

InChI:

InChI=1S/C25H34O4/c1-15(8-7-9-16(2)22(28)29)21-17(26)14-19-24(5)13-11-20(27)23(3,4)18(24)10-12-25(19,21)6/h7-9,18-19H,10-14H2,1-6H3,(H,28,29)/b8-7+,16-9+,21-15+/t18-,19-,24-,25-/m0/s1

Calculated Properties

ALogP:

5.291 lipophilicity

TPSA:

71.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003040

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: CMNPD16119

Biological Activity Data

No bioactivity data available for this compound.

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