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CAS 104472-68-6 Typhaneoside molecular structure lightbox
CAS RN: 104472-68-6

Typhaneoside

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250412 100mg In stock Shanghai Inquiry
Batchno.20251210 250mg In stock Shanghai Inquiry
Batchno.20250313 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS104472-68-6
  • Purity/Analytical Methods: >99.0%
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104472-68-6 / 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

3-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one | SCHEMBL28298380 | DTXSID00908991

Standard CAS: 104472-68-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104472-68-6
Multi CAS
Yes
Molecular Formula
C34H42O20
Molecular Weight
770.700000
Exact Mass
770.226944
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)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1
InChIKey
POMAQDQEVHXLGT-QDYYQVSOSA-N
Synonyms
3-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one SCHEMBL28298380 DTXSID00908991 AKOS015896837 4H-1-Benzopyran-4-one, 3- ((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
16
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
11
Molar refractivity
176.3
TPSA
317.35

LogP / Solubility

WLOGP
-2.53
MLOGP
-2.16
XLogP3
-2.1
Consensus LogP
-2.26
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.65
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)
-9.22

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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