Tortoside A

ID: ALA3827260

Cas Number: 190655-16-4

PubChem CID: 101701119

Max Phase: Preclinical

Molecular Formula: C28H36O13

Molecular Weight: 580.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O

Standard InChI:  InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26-,28-/m0/s1

Standard InChI Key:  WEKCEGQSIIQPAQ-XFKFGYJUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3827260

   Tortoside A

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 580.58

Molecular Weight (Monoisotopic): 580.2156

AlogP: 0.68

#Rotatable Bonds: 9

Polar Surface Area: 174.99

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.30

CX Basic pKa: ┄

CX LogP: -0.31

CX LogD: -0.31

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: 1.49

References

1. Lien le Q, Linh TM, Giang VH, Mai NC, Nhiem NX, Tai BH, Cuc NT, Anh Hle T, Ban NK, Minh CV, Kiem PV..  (2016)  New naphthalene derivatives and isoquinoline alkaloids from Ancistrocladus cochinchinensis with their anti-proliferative activity on human cancer cells.,  26  (16): [PMID:27423477] [10.1016/j.bmcl.2016.07.014]

Source

Source(1):

• Scientific Literature