SCS-C002684

expansol B

Pathway: Terpenoids Superclass: Sesquiterpenoids

Chemical Structure

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Source Information

Penicillium expansum (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium expansum

Wenchang

DOI: 10.1021/np100059m · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

464.6 Da

Threshold ≤ 500

ALogP

6.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H36O5

Molecular Weight:

464.6020 Da

SMILES:

Cc1cc(O)cc(Oc2cc(C)c(Cc3ccc([C@@](C)(O)CCCC(C)C)c(O)c3)c(O)c2)c1

InChIKey:

                        GGHNFGXGXUVHRJ-LJAQVGFWSA-N
                        
                    

InChI:

InChI=1S/C29H36O5/c1-18(2)7-6-10-29(5,33)26-9-8-21(15-28(26)32)14-25-20(4)13-24(17-27(25)31)34-23-12-19(3)11-22(30)16-23/h8-9,11-13,15-18,30-33H,6-7,10,14H2,1-5H3/t29-/m0/s1

Calculated Properties

ALogP:

6.837 lipophilicity

TPSA:

90.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3793 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002684

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19870

Biological Activity Data

No bioactivity data available for this compound.

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