SCS-C003073

rhabdastrellin F

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

480.7 Da

Threshold ≤ 500

ALogP

6.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H44O4

Molecular Weight:

480.6890 Da

SMILES:

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

InChIKey:

                        YEBUSFMLGJIWGK-JKXIPPLWSA-N
                        
                    

InChI:

InChI=1S/C31H44O4/c1-20(12-10-14-22(3)28(34)35-8)11-9-13-21(2)27-23(32)19-25-30(6)18-16-26(33)29(4,5)24(30)15-17-31(25,27)7/h9-14,24-26,33H,15-19H2,1-8H3/b12-10+,13-9+,20-11+,22-14+,27-21+/t24-,25-,26-,30-,31-/m0/s1

Calculated Properties

ALogP:

6.673 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6129 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003073

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: CMNPD18141

Biological Activity Data

No bioactivity data available for this compound.

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