CAS RN: 22153-44-2
TRIBULOSIDE
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- Product code: starshine_CAS22153-44-2
- Purity/Analytical Methods: >99.0%
22153-44-2 / [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
22153-44-2
Multi CAS
No
Molecular Formula
C30H26O13
Molecular Weight
594.500000
Exact Mass
594.137341
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
InChIKey
DVGGLGXQSFURLP-VWMSDXGPSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
22
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
7
Molar refractivity
148.32
TPSA
216.58
LogP / Solubility
WLOGP
1.73
MLOGP
1.57
XLogP3
2.5
Consensus LogP
1.93
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly 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)
-5.12
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
7.5
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