SCS-C007684
trichodimerol
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
Penicillium sp. SCSIO sof101
(soft coral-derived fungus)
Original source name: Penicillium sp. sof101
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium sp. SCSIO SOF101
South China Sea
· 2448 m | 2248 m
DOI:
10.1002/cbdv.202402685
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
512.6 Da
Threshold ≤ 500
ALogP
3.19
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H32O9
Molecular Weight:
512.5550 Da
SMILES:
C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)C3/C(=C(O)\C=C\C=C\C)C(=O)[C@@]4(C)C1[C@]1(C)O[C@]2(O)O[C@]3(C)[C@]4(O)O1
InChIKey:
RTUSPHFKYMPMEG-WKUGLGQTSA-N
InChI:
InChI=1S/C28H32O9/c1-7-9-11-13-15(29)17-19-24(4)22(32)18(16(30)14-12-10-8-2)20-23(3,21(17)31)27(33)25(19,5)35-28(24,34)37-26(20,6)36-27/h7-14,19-20,29,32-34H,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15-/t19?,20?,23-,24-,25+,26+,27-,28-/m1/s1
Calculated Properties
ALogP:
3.186 lipophilicity
TPSA:
142.75 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
5
Ring Count:
5
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007684
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.