Omphalotin A

ID: ALA2288881

Chembl Id: CHEMBL2288881

PubChem CID: 76320270

Max Phase: Preclinical

Molecular Formula: C69H115N13O13

Molecular Weight: 1334.76

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)ON(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N1C

Standard InChI:  InChI=1S/C69H115N13O13/c1-26-43(14)58-62(87)71-35-51(84)76(19)49(33-46-34-70-48-32-30-29-31-47(46)48)61(86)73-54(39(6)7)64(89)80(23)60(45(16)28-3)68(93)78(21)57(42(12)13)69(94)95-82(25)56(41(10)11)65(90)75(18)37-52(85)77(20)55(40(8)9)67(92)81(24)59(44(15)27-2)66(91)74(17)36-50(83)72-53(38(4)5)63(88)79(58)22/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,87)(H,72,83)(H,73,86)/t43-,44-,45-,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  WPUCNJXECMFENT-SNXGSGAFSA-N

Alternative Forms

1. Parent:

   

   ALA2288881

   OMPHALOTIN A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1334.76

Molecular Weight (Monoisotopic): 1333.8737

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Chitwood DJ..  (2002)  Phytochemical based strategies for nematode control.,  40  [PMID:12147760] [10.1146/annurev.phyto.40.032602.130045]

Source

Source(1):

• Scientific Literature