Herbimycin G

ID: ALA4636777

PubChem CID: 156011764

Max Phase: Preclinical

Molecular Formula: C29H42N2O9

Molecular Weight: 562.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(O)cc2c3c1C[C@@H](C)C[C@H](OC)[C@H](O3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C[C@@H](O)/C=C(\C)C(=O)N2

Standard InChI:  InChI=1S/C29H42N2O9/c1-14-8-19-26-20(13-21(33)27(19)38-7)31-28(34)17(4)11-18(32)12-23(37-6)25(40-29(30)35)16(3)10-15(2)24(39-26)22(9-14)36-5/h10-11,13-15,18,22-25,32-33H,8-9,12H2,1-7H3,(H2,30,35)(H,31,34)/b16-10+,17-11+/t14-,15+,18+,22+,23+,24-,25+/m1/s1

Standard InChI Key:  VFUDTWBANAOTEF-YRTOUZEESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4636777

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 562.66

Molecular Weight (Monoisotopic): 562.2890

AlogP: 3.46

#Rotatable Bonds: 4

Polar Surface Area: 158.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.21

CX Basic pKa: ┄

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.40

Np Likeness Score: 2.09

References

1. Nong XH, Tu ZC, Qi SH..  (2020)  Ansamycin derivatives from the marine-derived Streptomyces sp. SCSGAA 0027 and their cytotoxic and antiviral activities.,  30  (11): [PMID:32273216] [10.1016/j.bmcl.2020.127168]

Source

Source(1):

• Scientific Literature