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CAS 103630-03-1 Catechin 3-rhamside molecular structure lightbox
CAS RN: 103630-03-1

Catechin 3-rhamside

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Batchno.20250418 1mg Out of stock Inquiry
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  • Product code: starshine_CAS103630-03-1
  • Purity/Analytical Methods: >99.0%
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103630-03-1 / (2S,3R,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol

Catechin 3-O-alpha-L-rhamnopyranoside | alpha-L-Mannopyranoside, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 6-deoxy-, (2R-trans)-; (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside | DEA63003

Standard CAS: 103630-03-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103630-03-1
Multi CAS
Yes
Molecular Formula
C21H24O10
Molecular Weight
436.400000
Exact Mass
436.136947
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O)O)O
InChI
InChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-6,8,16-28H,7H2,1H3/t8-,16-,17-,18+,19+,20+,21-/m0/s1
InChIKey
KYLFHITXPCWYAL-HLBABLIESA-N
Synonyms
Catechin 3-O-alpha-L-rhamnopyranoside alpha-L-Mannopyranoside, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 6-deoxy-, (2R-trans)-; (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside DEA63003 B0005-159358

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
7
Molar refractivity
103.84
TPSA
169.3

LogP / Solubility

WLOGP
0.4
MLOGP
0.38
XLogP3
-0.7
Consensus LogP
0.03
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-5.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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