SCS-C004242
chartarlactam A
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 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
399.5 Da
Threshold ≤ 500
ALogP
3.18
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:
C23H29NO5
Molecular Weight:
399.4870 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)NC3=O
InChIKey:
JGLXRTLGZYXTLO-NMBLNHEASA-N
InChI:
InChI=1S/C23H29NO5/c1-11-5-6-15-21(2,3)16(26)7-8-22(15,4)23(11)10-13-14(25)9-12-17(18(13)29-23)20(28)24-19(12)27/h9,11,15-16,25-26H,5-8,10H2,1-4H3,(H,24,27,28)/t11-,15+,16-,22+,23-/m1/s1
Calculated Properties
ALogP:
3.183 lipophilicity
TPSA:
95.86 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
5
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.6522 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004242
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.