SCS-C005504
coleophomone E
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids | Naphthalenes
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
342.4 Da
Threshold ≤ 500
ALogP
2.53
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H22O5
Molecular Weight:
342.3910 Da
SMILES:
CC(C)=CCC1=CC[C@H](O)[C@@]2(C1=O)C(=O)c1c(O)cc(C)cc1[C@@H]2O
InChIKey:
DGRZCGGKFTVZAW-QSFXBCCZSA-N
InChI:
InChI=1S/C20H22O5/c1-10(2)4-5-12-6-7-15(22)20(17(12)23)18(24)13-8-11(3)9-14(21)16(13)19(20)25/h4,6,8-9,15,18,21-22,24H,5,7H2,1-3H3/t15-,18-,20-/m0/s1
Calculated Properties
ALogP:
2.533 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005504
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
Naphthalenes
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.