ID: ALA4554141

Max Phase: Preclinical

Molecular Formula: C39H40O20S

Molecular Weight: 860.80

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CC(=O)O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H](C)[C@@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]2(O)[C@H](C)O1

Standard InChI:  InChI=1S/C39H40O20S/c1-14-38(53)32(49)24-18(6-4-8-20(24)40)30(47)36(38,12-16(56-14)10-22(42)55-3)60-37-13-17(11-23(43)58-35-28(46)26(44)27(45)29(59-35)34(51)52)57-15(2)39(37,54)33(50)25-19(31(37)48)7-5-9-21(25)41/h4-9,14-17,26-29,35,40-41,44-46,53-54H,10-13H2,1-3H3,(H,51,52)/t14-,15-,16-,17-,26+,27+,28-,29+,35-,36+,37+,38+,39+/m0/s1

Standard InChI Key:  IETQXCNHKBAXCQ-GSJPLEPMSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 860.80

Molecular Weight (Monoisotopic): 860.1834

AlogP: -1.03

#Rotatable Bonds: 8

Polar Surface Area: 327.48

Molecular Species: ACID

HBA: 20

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.17

CX Basic pKa:

CX LogP: 0.31

CX LogD: -3.31

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.15

Np Likeness Score: 1.12

References

1. He X, Wang Y, Luo RH, Yang LM, Wang L, Guo D, Yang J, Deng Y, Zheng YT, Huang SX..  (2019)  Dimeric Pyranonaphthoquinone Glycosides with Anti-HIV and Cytotoxic Activities from a Soil-Derived Streptomyces.,  82  (7): [PMID:31310115] [10.1021/acs.jnatprod.9b00022]

Source

Source(1):

• Scientific Literature