SCS-C006469

asperbisabol C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids

Chemical Structure

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Source Information

Aspergillus versicolor (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus versicolor

South China Sea · surface water

DOI: 10.3390/md20050322 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

482.7 Da

Threshold ≤ 500

ALogP

7.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H42O5

Molecular Weight:

482.6610 Da

SMILES:

C/C(=C\CCC(C)C)c1ccc(COC(=O)c2ccc([C@@](C)(O)CCCC(C)C)c(O)c2)cc1O

InChIKey:

                        UQAIPNGVZJTRHP-SALSKDLGSA-N
                        
                    

InChI:

InChI=1S/C30H42O5/c1-20(2)9-7-11-22(5)25-14-12-23(17-27(25)31)19-35-29(33)24-13-15-26(28(32)18-24)30(6,34)16-8-10-21(3)4/h11-15,17-18,20-21,31-32,34H,7-10,16,19H2,1-6H3/b22-11+/t30-/m0/s1

Calculated Properties

ALogP:

7.328 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006469

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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