SCS-C004700

jaspiferin C

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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

480.6 Da

Threshold ≤ 500

ALogP

5.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H40O5

Molecular Weight:

480.6450 Da

SMILES:

CC1=CC[C@H](/C(C)=C2\C(=O)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)[C@@H](/C=C(\C)C(=O)O)C1=O

InChIKey:

                        SIRSSACTTVHOCY-ZLJLPPIFSA-N
                        
                    

InChI:

InChI=1S/C30H40O5/c1-16-8-9-19(20(26(16)33)14-17(2)27(34)35)18(3)25-21(31)15-23-29(6)13-11-24(32)28(4,5)22(29)10-12-30(23,25)7/h8,14,19-20,22-23H,9-13,15H2,1-7H3,(H,34,35)/b17-14+,25-18+/t19-,20-,22+,23+,29+,30+/m1/s1

Calculated Properties

ALogP:

5.886 lipophilicity

TPSA:

88.51 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-C004700

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: CMNPD25341

Biological Activity Data

No bioactivity data available for this compound.

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