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CAS 20183-47-5 Tenuifolin molecular structure lightbox
CAS RN: 20183-47-5

Tenuifolin

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5 package records5 with current stock2 grade groups
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Batchno.20251017 1ml In stock Inquiry
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  • Product code: ICTT3736
  • Purity/Analytical Methods: >95.0%(HPLC)
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20183-47-5 / (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Standard CAS: 20183-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20183-47-5
Multi CAS
No
Molecular Formula
C36H56O12
Molecular Weight
680.800000
Exact Mass
680.377177
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
InChI
InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34-,35-,36-/m0/s1
InChIKey
DBJLNNAUDGIUAE-YGIRLYIESA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
8
Molar refractivity
170.08
TPSA
214.44

LogP / Solubility

WLOGP
2.07
MLOGP
1.88
XLogP3
2.2
Consensus LogP
2.05
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble

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)
-5.41

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
10

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