SCS-C002811

rhabdastrellin 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

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

486.7 Da

Threshold ≤ 500

ALogP

4.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C30H46O5

Molecular Weight:

486.6930 Da

SMILES:

CC(/C=C/C(O)C(C)(C)O)=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

InChIKey:

                        WKAINZFICWJPQH-LRACOFGXSA-N
                        
                    

InChI:

InChI=1S/C30H46O5/c1-19(11-12-24(33)27(3,4)35)9-8-10-20(2)26-21(32)17-23-28(5)16-14-25(34)30(7,18-31)22(28)13-15-29(23,26)6/h8-12,22-25,31,33-35H,13-18H2,1-7H3/b10-8+,12-11+,19-9+,26-20-/t22-,23+,24?,25+,28+,29+,30-/m1/s1

Calculated Properties

ALogP:

4.658 lipophilicity

TPSA:

97.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002811

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: CMNPD18138

Biological Activity Data

No bioactivity data available for this compound.

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