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CAS 99132-97-5 YADANZIOSIDE-L molecular structure lightbox
CAS RN: 99132-97-5

YADANZIOSIDE-L

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  • Product code: starshine_CAS99132-97-5
  • Purity/Analytical Methods: >99.0%
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99132-97-5 / methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-15,16-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Standard CAS: 99132-97-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99132-97-5
Multi CAS
Yes
Molecular Formula
C34H46O17
Molecular Weight
726.700000
Exact Mass
726.273500
InChI
InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34?/m0/s1
InChIKey
VQXORSYVERYBCU-GPWDFBTESA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.76
Rotatable bonds
7
H-bond acceptors
17
H-bond donors
7
Molar refractivity
165.33
TPSA
265.27

LogP / Solubility

WLOGP
-2.47
MLOGP
-2.11
XLogP3
-1.6
Consensus LogP
-2.06
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-8.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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