SCS-C001477
Stachybotrysin C
Pathway: Terpenoids
Superclass: Meroterpenoids | Sesquiterpenoids
Class: Drimane sesquiterpenoids | Spriromeroterpenoids
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
Stachybotrys sp. SCSIO 40434
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Stachybotrys
Species
NA
South China Sea
DOI:
10.1016/j.fitote.2021.104937
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
446.5 Da
Threshold ≤ 500
ALogP
3.15
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H34O7
Molecular Weight:
446.5000 Da
SMILES:
CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C
InChIKey:
ZTVXBYHCHQJAQR-JHAFVJHKSA-N
InChI:
InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(31-14(2)28)19(30)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3/t13-,19-,20+,22-,24+,25-/m1/s1
Calculated Properties
ALogP:
3.146 lipophilicity
TPSA:
113.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
4
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6800 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001477
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
Sesquiterpenoids
NPClassifier Class:
Drimane sesquiterpenoids
Spriromeroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.