SCS-C001202
acremopeptaibol C
Pathway: Amino acids and Peptides
Superclass: Oligopeptides
Class: Linear peptides
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
Acremonium sp. IMB18-086
(sponge-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Acremonium
Species
NA
Beibu Gulf
DOI:
10.1021/acs.jnatprod.1c00834
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
1640.9 Da
Threshold ≤ 500
ALogP
-4.22
Threshold ≤ 5
H-Bond Donors
19
Threshold ≤ 5
H-Bond Acceptors
20
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C78H117N19O20
Molecular Weight:
1640.9000 Da
SMILES:
CC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1
InChIKey:
SYLJCEURNFKDEH-RBHSIKPISA-N
InChI:
InChI=1S/C78H117N19O20/c1-17-78(16,94-61(107)51(30-32-56(80)102)88-67(113)74(8,9)91-62(108)52(85-43(3)99)35-45-37-81-49-27-22-21-26-48(45)49)69(115)83-39-58(104)89-73(6,7)66(112)84-42(2)59(105)90-75(10,11)68(114)95-72(4,5)65(111)82-38-57(103)87-50(29-31-55(79)101)60(106)92-77(14,15)71(117)97-40-47(100)36-54(97)64(110)93-76(12,13)70(116)96-33-23-28-53(96)63(109)86-46(41-98)34-44-24-19-18-20-25-44/h18-22,24-27,37,42,46-47,50-54,81,98,100H,17,23,28-36,38-41H2,1-16H3,(H2,79,101)(H2,80,102)(H,82,111)(H,83,115)(H,84,112)(H,85,99)(H,86,109)(H,87,103)(H,88,113)(H,89,104)(H,90,105)(H,91,108)(H,92,106)(H,93,110)(H,94,107)(H,95,114)/t42-,46-,47-,50-,51-,52-,53-,54+,78-/m0/s1
Calculated Properties
ALogP:
-4.221 lipophilicity
TPSA:
590.45 Ų polar surface area
H-Bond Donors:
19
H-Bond Acceptors:
20
Rotatable Bonds:
41
Ring Count:
5
(3 aromatic)
Chiral Centers:
9
Fsp³:
0.5897 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001202
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Linear peptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.