SCS-C004485
hansforester H
Pathway: Polyketides | Shikimates and Phenylpropanoids
Superclass: Macrolides | Coumarins
Class: Isocoumarins | Zearalenones
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Ascotricha sinuosa
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Ascotricha
Species
Ascotricha sinuosa
South China Sea
DOI:
10.1039/c8ra08606k
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
602.6 Da
Threshold ≤ 500
ALogP
3.00
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
13
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H34O13
Molecular Weight:
602.5890 Da
SMILES:
C[C@@H]1CC(=O)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1
InChIKey:
JZAARKDAHJJANM-QBPKDAKJSA-N
InChI:
InChI=1S/C30H34O13/c1-14-5-18-9-21(32)12-23(34)27(18)29(38)42-17(4)8-26(37)41-15(2)6-20(31)10-19-11-22(33)13-24(35)28(19)30(39)43-16(3)7-25(36)40-14/h9,11-17,32-35H,5-8,10H2,1-4H3/t14-,15-,16-,17-/m1/s1
Calculated Properties
ALogP:
3.001 lipophilicity
TPSA:
203.19 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
13
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.4333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004485
NPClassifier Pathway:
Polyketides
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Macrolides
Coumarins
NPClassifier Class:
Isocoumarins
Zearalenones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.