SCS-C007222
15-hydroxy-13,14-tetrahydro-12-epi-trichobisvertinol D
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Sorbicilinoids
Glycoside
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
Trichoderma reesei
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma reesei
Offshore Hainan Island
· 18.2629 N, 109.5772 E
DOI:
10.1016/j.fitote.2025.106580
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
516.6 Da
Threshold ≤ 500
ALogP
2.98
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H36O9
Molecular Weight:
516.5870 Da
SMILES:
C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)CC4=C(O[C@@H](CCCO)CC4=O)[C@@]3(C)[C@@H]12
InChIKey:
CZMVVTLIPLSLOQ-AUEQBFCVSA-N
InChI:
InChI=1S/C28H36O9/c1-6-7-8-11-18(30)20-21(32)15(2)23(33)27(5)22(20)26(4)24-17(14-25(3,34)28(26,35)37-27)19(31)13-16(36-24)10-9-12-29/h6-8,11,16,22,29-30,33-35H,9-10,12-14H2,1-5H3/b7-6+,11-8+,20-18+/t16-,22+,25-,26+,27-,28-/m0/s1
Calculated Properties
ALogP:
2.985 lipophilicity
TPSA:
153.75 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
9
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007222
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Sorbicilinoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.