SCS-C001978
asperindole E
Pathway: Alkaloids | Terpenoids
Superclass: Tryptophan alkaloids
Class: Indole-Diterpenoid alkaloids (Penitrems)
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
Aspergillus candidus SCSIO 41234
(Aspergillus)
Original source name: Aspergillus candidus SCSIO41234
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
Guangxi coast
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
447.6 Da
Threshold ≤ 500
ALogP
4.10
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H33NO4
Molecular Weight:
447.6000 Da
SMILES:
C[C@]12CC[C@@]34CC[C@](C)(O)[C@@H](O3)C(=O)C=C4[C@]1(O)CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey:
JWMZOPINJRMIHZ-SFKVVBEESA-N
InChI:
InChI=1S/C28H33NO4/c1-24(31)10-12-27-13-11-25(2)26(3)16(14-18-17-6-4-5-7-19(17)29-22(18)26)8-9-28(25,32)21(27)15-20(30)23(24)33-27/h4-7,15-16,23,29,31-32H,8-14H2,1-3H3/t16-,23-,24-,25+,26+,27+,28+/m0/s1
Calculated Properties
ALogP:
4.101 lipophilicity
TPSA:
82.55 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
7
(2 aromatic)
Chiral Centers:
7
Fsp³:
0.6071 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001978
NPClassifier Pathway:
Alkaloids
Terpenoids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Indole-Diterpenoid alkaloids (Penitrems)
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.