(+)-Tortoside A

ID: ALA4100416

PubChem CID: 137658617

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+/m1/s1

Standard InChI Key:  WEKCEGQSIIQPAQ-NXYJZLMMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4100416

   ---

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. Zhou D, Wei H, Jiang Z, Li X, Jiao K, Jia X, Hou Y, Li N..  (2017)  Natural potential neuroinflammatory inhibitors from Alhagi sparsifolia Shap.,  27  (4): [PMID:28073678] [10.1016/j.bmcl.2016.12.075]

Source

Source(1):

• Scientific Literature