Erythrodiol 3-O-(6''-acetyl)-beta-D-glucopyranosyl-(3->1)-beta-D-xylopyranoside

ID: ALA508768

PubChem CID: 21575017

Max Phase: Preclinical

Molecular Formula: C43H70O12

Molecular Weight: 779.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C43H70O12/c1-23(45)51-21-27-31(47)32(48)33(49)37(53-27)55-35-26(46)20-52-36(34(35)50)54-30-12-13-40(6)28(39(30,4)5)11-14-42(8)29(40)10-9-24-25-19-38(2,3)15-17-43(25,22-44)18-16-41(24,42)7/h9,25-37,44,46-50H,10-22H2,1-8H3/t25-,26+,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37-,40-,41+,42+,43+/m0/s1

Standard InChI Key:  VNRAJKRWKFXCIO-XTEZVFGGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA508768

   [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ace

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: 779.02

Molecular Weight (Monoisotopic): 778.4867

AlogP: 4.00

#Rotatable Bonds: 7

Polar Surface Area: 184.60

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.96

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: ┄

Heavy Atoms: 55

QED Weighted: 0.12

Np Likeness Score: 2.87

References

1. Ito A, Chai HB, Kardono LB, Setowati FM, Afriastini JJ, Riswan S, Farnsworth NR, Cordell GA, Pezzuto JM, Swanson SM, Kinghorn AD..  (2004)  Saponins from the bark of Nephelium maingayi.,  67  (2): [PMID:14987059] [10.1021/np030389e]

Source

Source(1):

• Scientific Literature