SCS-C006099
emeriglobosin B
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Cytochalasan alkaloids
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
Emericellopsis sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Emericellopsis
Species
Emericellopsis sp.
Offshore Hainan Island
· 18°13′50.2″ N, 109°37′15.8″ E
DOI:
10.3390/molecules27061823
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
576.7 Da
Threshold ≤ 500
ALogP
4.13
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C33H40N2O7
Molecular Weight:
576.6900 Da
SMILES:
C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)C2(C(=O)CCC(=O)OC)[C@@H](/C=C/C[C@H](C)/C=C(\C)C(=O)O)[C@@H]1O
InChIKey:
LVZMFZJNOCJDQP-XJPKJVBZSA-N
InChI:
InChI=1S/C33H40N2O7/c1-18(15-19(2)31(39)40)9-8-11-24-30(38)21(4)20(3)29-26(16-22-17-34-25-12-7-6-10-23(22)25)35-32(41)33(24,29)27(36)13-14-28(37)42-5/h6-8,10-12,15,17-18,20,24,26,29-30,34,38H,4,9,13-14,16H2,1-3,5H3,(H,35,41)(H,39,40)/b11-8+,19-15+/t18-,20+,24-,26-,29-,30+,33?/m0/s1
Calculated Properties
ALogP:
4.130 lipophilicity
TPSA:
145.79 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
11
Ring Count:
4
(2 aromatic)
Chiral Centers:
7
Fsp³:
0.4545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006099
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Cytochalasan alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.