Sattahipmycin

ID: ALA5190319

Chembl Id: CHEMBL5190319

PubChem CID: 168279763

Max Phase: Preclinical

Molecular Formula: C26H19NO8

Molecular Weight: 473.44

Names and Identifiers

Canonical SMILES:  COc1c2c(c(O)c3c(=O)c4cccc(O)c4oc13)-c1c(cc3cc(C)[nH]c(=O)c3c1O)C[C@H]2O

Standard InChI:  InChI=1S/C26H19NO8/c1-9-6-10-7-11-8-14(29)17-18(15(11)21(31)16(10)26(33)27-9)22(32)19-20(30)12-4-3-5-13(28)23(12)35-25(19)24(17)34-2/h3-7,14,28-29,31-32H,8H2,1-2H3,(H,27,33)/t14-/m1/s1

Standard InChI Key:  SXPGXRJRKKQUIV-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA5190319

   ---

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: 473.44

Molecular Weight (Monoisotopic): 473.1111

AlogP: 3.48

#Rotatable Bonds: 1

Polar Surface Area: 153.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.33

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: 1.36

References

1. Leetanasaksakul K, Koomsiri W, Suga T, Matsuo H, Hokari R, Wattana-Amorn P, Takahashi YK, Shiomi K, Nakashima T, Inahashi Y, Thamchaipenet A..  (2022)  Sattahipmycin, a Hexacyclic Xanthone Produced by a Marine-Derived Streptomyces.,  85  (5.0): [PMID:35512262] [10.1021/acs.jnatprod.1c00870]

Source

Source(1):

• Scientific Literature