SCS-C004926

rhabdastrellic acid A

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

Rhabdastrella globostellata (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Rhabdastrella Species Rhabdastrella globostellata

South China Sea

DOI: 10.1021/np960729e · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

464.6 Da

Threshold ≤ 500

ALogP

6.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H40O4

Molecular Weight:

464.6460 Da

SMILES:

CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@]12C

InChIKey:

                        IIPLLKSCMYHUOP-RJPPUZPMSA-N
                        
                    

InChI:

InChI=1S/C30H40O4/c1-19(11-9-13-21(3)27(33)34)10-8-12-20(2)26-22(31)18-24-29(6)17-15-25(32)28(4,5)23(29)14-16-30(24,26)7/h8-13,23-24H,14-18H2,1-7H3,(H,33,34)/b11-9+,12-8+,19-10+,21-13+,26-20-/t23?,24-,29-,30-/m0/s1

Calculated Properties

ALogP:

6.793 lipophilicity

TPSA:

71.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004926

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: CMNPD9120

Biological Activity Data

No bioactivity data available for this compound.

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