SCS-C004482

jaspiferin F

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

466.7 Da

Threshold ≤ 500

ALogP

6.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H42O4

Molecular Weight:

466.6620 Da

SMILES:

CC1=CC[C@H](/C(C)=C/C=C/C(C)=C2\C(=O)C[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)OC1=O

InChIKey:

                        COPZPEBXOWUYBL-SPYFBUMXSA-N
                        
                    

InChI:

InChI=1S/C30H42O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-11,22-25,32H,12-17H2,1-7H3/b10-8+,18-9+,26-19+/t22-,23+,24+,25+,29+,30+/m1/s1

Calculated Properties

ALogP:

6.260 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004482

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: CMNPD25344

Biological Activity Data

No bioactivity data available for this compound.

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