SCS-C004112
(+)-asperteretone D
Pathway: Shikimates and Phenylpropanoids
Superclass: Diazotetronic acids and derivatives
Class: Pulvinones
Glycoside
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.
Source Information
Aspergillus terreus
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
Xisha Islands
DOI:
10.3389/fchem.2018.00422
· Frontiers in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
380.4 Da
Threshold ≤ 500
ALogP
4.02
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H24O5
Molecular Weight:
380.4400 Da
SMILES:
CO[C@@H]1OC(=O)C(c2ccc(O)cc2)=C1Cc1ccc2c(c1)CCC(C)(C)O2
InChIKey:
ROKYRSDVVZPKIE-JOCHJYFZSA-N
InChI:
InChI=1S/C23H24O5/c1-23(2)11-10-16-12-14(4-9-19(16)28-23)13-18-20(21(25)27-22(18)26-3)15-5-7-17(24)8-6-15/h4-9,12,22,24H,10-11,13H2,1-3H3/t22-/m1/s1
Calculated Properties
ALogP:
4.021 lipophilicity
TPSA:
64.99 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
4
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3478 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004112
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Diazotetronic acids and derivatives
NPClassifier Class:
Pulvinones
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.