SCS-C004337
chartarlactam H
Pathway: Terpenoids
Superclass: Meroterpenoids | Sesquiterpenoids
Class: Drimane sesquiterpenoids | Spriromeroterpenoids | 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
Stachybotrys chartarum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Stachybotrys
Species
Stachybotrys chartarum
Weizhou Island
DOI:
10.1021/np400824u
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
429.6 Da
Threshold ≤ 500
ALogP
3.25
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H35NO5
Molecular Weight:
429.5570 Da
SMILES:
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)C(=O)N(CCO)C3
InChIKey:
JPZJNLGSNUKQJO-ZEZYSELDSA-N
InChI:
InChI=1S/C25H35NO5/c1-14-5-6-18-23(2,3)19(29)7-8-24(18,4)25(14)12-16-17(28)11-15-13-26(9-10-27)22(30)20(15)21(16)31-25/h11,14,18-19,27-29H,5-10,12-13H2,1-4H3/t14-,18+,19-,24+,25-/m1/s1
Calculated Properties
ALogP:
3.247 lipophilicity
TPSA:
90.23 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
5
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.7200 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004337
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
Sesquiterpenoids
NPClassifier Class:
Drimane sesquiterpenoids
Spriromeroterpenoids
Tetraketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.