SCS-C000312
arthproliferin E
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids | Sesquiterpenoids
Class: Drimane sesquiterpenoids | Spriromeroterpenoids | Tetraketide meroterpenoids
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
South China Sea
DOI:
10.1038/s41429-020-00386-y
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
399.2 Da
Threshold ≤ 500
ALogP
3.88
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H33NO4
Molecular Weight:
399.2400 Da
SMILES:
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(C)C3=O
InChIKey:
XHVFITDLBAUSAV-ANHHWASESA-N
InChI:
InChI=1S/C24H33NO4/c1-13-6-7-18-22(2,3)19(27)8-9-23(18,4)24(13)11-15-17(26)10-14-16(20(15)29-24)12-25(5)21(14)28/h10,13,18-19,26-27H,6-9,11-12H2,1-5H3/t13-,18+,19-,23+,24-/m1/s1
Calculated Properties
ALogP:
3.885 lipophilicity
TPSA:
70.00 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
5
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.7083 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000312
NPClassifier Pathway:
Polyketides
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.