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CAS 131573-90-5 camelliaside B molecular structure lightbox
CAS RN: 131573-90-5

camelliaside B

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3 package records1 with current stock2 grade groups
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Batchno.20260323 10mg Out of stock Inquiry
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Batchno.20250331 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS131573-90-5
  • Purity/Analytical Methods: >99.0%
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131573-90-5 / 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Standard CAS: 131573-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131573-90-5
Multi CAS
No
Molecular Formula
C32H38O19
Molecular Weight
726.600000
Exact Mass
726.200729
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)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[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O
InChI
InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1
InChIKey
LLPRITPJQPQXIR-BVDHFOMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
16
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
19
H-bond donors
11
Molar refractivity
165.16
TPSA
308.12

LogP / Solubility

WLOGP
-2.93
MLOGP
-2.51
XLogP3
-2.5
Consensus LogP
-2.65
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-9.23

Drug-likeness / Medicinal Chemistry

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

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