SCS-C005602

jaspiferin A

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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Source Information

Jaspis stellifera (NA)

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

Guangdong coast

DOI: 10.1039/c3np70117d · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.4 Da

Threshold ≤ 500

ALogP

3.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H28O4

Molecular Weight:

320.4290 Da

SMILES:

CC(=O)[C@H]1OC(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C

InChIKey:

                        UHMPHLLIAIODKF-VJMUVXFISA-N
                        
                    

InChI:

InChI=1S/C19H28O4/c1-11(20)16-19(5)8-6-12-17(2,3)14(21)7-9-18(12,4)13(19)10-15(22)23-16/h12-13,16H,6-10H2,1-5H3/t12-,13-,16+,18-,19-/m0/s1

Calculated Properties

ALogP:

3.319 lipophilicity

TPSA:

60.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8421 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005602

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: CMNPD22703

Biological Activity Data

No bioactivity data available for this compound.

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