SCS-C003649
(2R)-7-hydroxy-6-methyl-2-[(E)-prop-1-enyl]-2,3-dihydrochromen-4-one
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Sorbicilinoids
Chemical Structure
![Structure of (2R)-7-hydroxy-6-methyl-2-[(E)-prop-1-enyl]-2,3-dihydrochromen-4-one](/scsmarinenp/static/images/structures/SCS-C003649.png)
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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
Trichoderma sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
NA
Sanya
DOI:
10.1177/1934578x1200701022
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
218.3 Da
Threshold ≤ 500
ALogP
2.61
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H14O3
Molecular Weight:
218.2520 Da
SMILES:
C/C=C/[C@H]1CC(=O)c2cc(C)c(O)cc2O1
InChIKey:
IGGXNHPZFBZIBM-NWALNABHSA-N
InChI:
InChI=1S/C13H14O3/c1-3-4-9-6-12(15)10-5-8(2)11(14)7-13(10)16-9/h3-5,7,9,14H,6H2,1-2H3/b4-3+/t9-/m0/s1
Calculated Properties
ALogP:
2.611 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003649
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Sorbicilinoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.