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CAS 139726-37-7 Tenuifoliside C molecular structure lightbox
CAS RN: 139726-37-7

Tenuifoliside C

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 100mg In stock Shanghai Inquiry
Batchno.20260206 10mg In stock Shanghai Inquiry
Batchno.20260112 25mg In stock Shanghai Inquiry
Batchno.20260121 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS139726-37-7
  • Purity/Analytical Methods: >99.0%
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139726-37-7 / [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Standard CAS: 139726-37-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139726-37-7
Multi CAS
No
Molecular Formula
C35H44O19
Molecular Weight
768.700000
Exact Mass
768.247679
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O
InChI
InChI=1S/C35H44O19/c1-45-19-10-17(11-20(46-2)27(19)40)6-8-25(38)50-15-24-28(41)30(43)31(44)34(51-24)54-35(16-37)33(29(42)23(14-36)53-35)52-26(39)9-7-18-12-21(47-3)32(49-5)22(13-18)48-4/h6-13,23-24,28-31,33-34,36-37,40-44H,14-16H2,1-5H3/b8-6+,9-7+/t23-,24-,28-,29-,30+,31-,33+,34-,35+/m1/s1
InChIKey
PMGMZCFZCYRJAG-KQTMLTHJSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
16
H-bond acceptors
19
H-bond donors
7
Molar refractivity
181.76
TPSA
268.05

LogP / Solubility

WLOGP
-1.12
MLOGP
-0.92
XLogP3
-0.2
Consensus LogP
-0.75
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
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)
-8.2

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
9

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