SCS-C005495
coleophomone F
Pathway: Polyketides
Superclass: Meroterpenoids
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
unidentified phylum Ascomycota
(NA)
Original source name: Unknown sp. SCSIO F46|unidentified species of Phylum Ascomycota
South China Sea
DOI:
10.3389/fchem.2018.00536
· Frontiers in Chemistry
Unknown sp. SCSIO F46
(NA)
Original source name: Unknown sp. SCSIO F46|unidentified species of Phylum Ascomycota
South China Sea
DOI:
10.3389/fchem.2018.00536
· Frontiers in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
372.4 Da
Threshold ≤ 500
ALogP
2.54
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H24O6
Molecular Weight:
372.4170 Da
SMILES:
COc1c(C)cc(O)c2c1[C@H](O)[C@]1(C(=O)C(CC=C(C)C)=CC[C@@H]1O)C2=O
InChIKey:
KIGLYXNVNQDBTF-SZFUDVHCSA-N
InChI:
InChI=1S/C21H24O6/c1-10(2)5-6-12-7-8-14(23)21(18(12)24)19(25)15-13(22)9-11(3)17(27-4)16(15)20(21)26/h5,7,9,14,20,22-23,26H,6,8H2,1-4H3/t14-,20-,21+/m0/s1
Calculated Properties
ALogP:
2.542 lipophilicity
TPSA:
104.06 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005495
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.