Kumemicinone F

ID: ALA5186974

Chembl Id: CHEMBL5186974

PubChem CID: 168279630

Max Phase: Preclinical

Molecular Formula: C38H40O12

Molecular Weight: 688.73

Names and Identifiers

Canonical SMILES:  CC1=C[C@@H](O)[C@H]2[C@](O)(CC[C@]34O[C@]23[C@@H](O)c2cccc(O[C@]35CC[C@]6(O)C[C@@](C)(O)C=C[C@@H]6[C@]3(O)[C@@H](O)c3cccc(O)c3C5=O)c2C4=O)C1

Standard InChI:  InChI=1S/C38H40O12/c1-18-15-22(40)27-33(46,16-18)11-14-36-31(44)26-20(29(42)38(27,36)50-36)6-4-8-23(26)49-35-13-12-34(47)17-32(2,45)10-9-24(34)37(35,48)28(41)19-5-3-7-21(39)25(19)30(35)43/h3-10,15,22,24,27-29,39-42,45-48H,11-14,16-17H2,1-2H3/t22-,24+,27+,28+,29+,32+,33+,34+,35+,36-,37+,38+/m1/s1

Standard InChI Key:  WCJDAXJZZVWGNB-ORCHSWBCSA-N

Alternative Forms

1. Parent:

   

   ALA5186974

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 688.73

Molecular Weight (Monoisotopic): 688.2520

AlogP: 1.61

#Rotatable Bonds: 2

Polar Surface Area: 217.74

Molecular Species: NEUTRAL

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.45

CX Basic pKa:

CX LogP: 0.42

CX LogD: 0.39

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: 1.78

References

1. Zhang Z, In Y, Fukaya K, Yang T, Harunari E, Urabe D, Imada C, Oku N, Igarashi Y..  (2022)  Kumemicinones A-G, Cytotoxic Angucyclinones from a Deep Sea-Derived Actinomycete of the Genus Actinomadura.,  85  (4.0): [PMID:35343685] [10.1021/acs.jnatprod.1c01205]

Source

Source(1):

• Scientific Literature