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CAS 135095-52-2 camelliaside A molecular structure lightbox
CAS RN: 135095-52-2

camelliaside A

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260525 100mg In stock Shanghai Inquiry
Batchno.20250812 10mg In stock Shanghai Inquiry
Batchno.20260224 1mg In stock Shanghai Inquiry
Batchno.20251014 25mg In stock Shanghai Inquiry
Batchno.20251223 50mg In stock Shanghai Inquiry
Batchno.20251019 5mg In stock Shanghai Inquiry
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Batchno.20251213 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS135095-52-2
  • Purity/Analytical Methods: >99.0%
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135095-52-2 / 5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one

Standard CAS: 135095-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135095-52-2
Multi CAS
No
Molecular Formula
C33H40O20
Molecular Weight
756.700000
Exact Mass
756.211294
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-10-19(39)23(43)25(45)31(47-10)51-28-21(41)17(9-35)50-33(30(28)53-32-26(46)24(44)20(40)16(8-34)49-32)52-29-22(42)18-14(38)6-13(37)7-15(18)48-27(29)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-21,23-26,28,30-41,43-46H,8-9H2,1H3/t10-,16+,17+,19-,20-,21+,23+,24-,25+,26+,28-,30+,31-,32-,33+/m0/s1
InChIKey
WSDPAECYOJCNFT-XAGFQBSHSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
12
Molar refractivity
171.16
TPSA
328.35

LogP / Solubility

WLOGP
-3.57
MLOGP
-3.07
XLogP3
-2
Consensus LogP
-2.88
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.7
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)
-9.87

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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