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CAS 1176645-57-0 (-)-Toddalolactone 3′-O-β-D-glucopyranoside molecular structure lightbox
CAS RN: 1176645-57-0

(-)-Toddalolactone 3′-O-β-D-glucopyranoside

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2 package records0 with current stock2 grade groups
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Batchno.20260105 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1176645-57-0
  • Purity/Analytical Methods: >99.0%
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1176645-57-0 / 6-[(2S)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5,7-dimethoxychromen-2-one

(-)-Toddalolactone 3'-O-beta-D-glucopyranoside | (-)-Toddalolactone 3 | orb1680847

Standard CAS: 1176645-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1176645-57-0
Multi CAS
No
Molecular Formula
C22H30O11
Molecular Weight
470.500000
Exact Mass
470.178812
SMILES
CC(C)([C@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C22H30O11/c1-22(2,33-21-19(28)18(27)17(26)14(9-23)32-21)15(24)7-11-12(29-3)8-13-10(20(11)30-4)5-6-16(25)31-13/h5-6,8,14-15,17-19,21,23-24,26-28H,7,9H2,1-4H3/t14-,15+,17-,18+,19-,21+/m1/s1
InChIKey
YVMUBJPWZKUGBC-OOBAEQHESA-N
Synonyms
(-)-Toddalolactone 3'-O-beta-D-glucopyranoside (-)-Toddalolactone 3 orb1680847 CHEMBL4760317 AKOS040763014

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.59
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
5
Molar refractivity
114.23
TPSA
168.28

LogP / Solubility

WLOGP
-0.69
MLOGP
-0.58
XLogP3
-0.2
Consensus LogP
-0.49
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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