SCS-C005322
amestolkolide D
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Tetraketide meroterpenoids
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
Talaromyces amestolkiae
(mangrove plant)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces amestolkiae
Zhanjiang Mangrove Nature Reserve
DOI:
10.1016/j.phytochem.2017.11.011
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
528.6 Da
Threshold ≤ 500
ALogP
3.24
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H36O9
Molecular Weight:
528.5980 Da
SMILES:
CC(C)CC(=O)OCC1=C2CC(=O)OC(C)(C)C2=CC(=O)[C@]2(C)[C@@H]3C(=O)[C@@H](C)O[C@@H]4OC(=O)[C@](C)(C[C@@H]12)[C@@H]43
InChIKey:
XJSNMILPWDUZGX-BWTYFMBNSA-N
InChI:
InChI=1S/C29H36O9/c1-13(2)8-20(31)35-12-16-15-9-21(32)38-27(4,5)17(15)10-19(30)29(7)18(16)11-28(6)23-22(29)24(33)14(3)36-25(23)37-26(28)34/h10,13-14,18,22-23,25H,8-9,11-12H2,1-7H3/t14-,18+,22+,23-,25-,28-,29-/m1/s1
Calculated Properties
ALogP:
3.243 lipophilicity
TPSA:
122.27 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
9
Rotatable Bonds:
4
Ring Count:
5
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.6897 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005322
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Tetraketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.