SCS-C002992

rhabdastrellin 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 distincta (NA)

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

Hainan Island

DOI: 10.1021/np800324v · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

480.6 Da

Threshold ≤ 500

ALogP

5.39

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:

C/C(=C\C=C\C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@]12C)c1ccc(C)c(=O)o1

InChIKey:

                        ZZGSZXWZQYCHPP-YFMITETISA-N
                        
                    

InChI:

InChI=1S/C30H40O5/c1-18(22-11-10-20(3)27(34)35-22)8-7-9-19(2)26-21(32)16-24-28(4)15-13-25(33)30(6,17-31)23(28)12-14-29(24,26)5/h7-11,23-25,31,33H,12-17H2,1-6H3/b9-7+,18-8+,26-19-/t23-,24+,25+,28+,29+,30-/m1/s1

Calculated Properties

ALogP:

5.389 lipophilicity

TPSA:

87.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002992

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: CMNPD18136

Biological Activity Data

No bioactivity data available for this compound.

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