SCS-C004403

jaspiferin E

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Jaspis stellifera (NA)

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

South China Sea

DOI: 10.1080/10286020.2014.911288 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

522.7 Da

Threshold ≤ 500

ALogP

5.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C32H42O6

Molecular Weight:

522.6820 Da

SMILES:

CC(=O)OC[C@]1(C)[C@@H]2CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)c4ccc(C)c(=O)o4)C(=O)C[C@H]3[C@@]2(C)CC[C@@H]1O

InChIKey:

                        GEYHHWYPUNCZRT-LUMBFFGESA-N
                        
                    

InChI:

InChI=1S/C32H42O6/c1-19(24-12-11-21(3)29(36)38-24)9-8-10-20(2)28-23(34)17-26-30(5)16-14-27(35)32(7,18-37-22(4)33)25(30)13-15-31(26,28)6/h8-12,25-27,35H,13-18H2,1-7H3/b10-8+,19-9+,28-20+/t25-,26+,27+,30+,31+,32-/m1/s1

Calculated Properties

ALogP:

5.960 lipophilicity

TPSA:

93.81 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5938 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004403

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: CMNPD25343

Biological Activity Data

No bioactivity data available for this compound.

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