CAS RN: 104056-82-8
RehMapicroside
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250404 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS104056-82-8
- Purity/Analytical Methods: >99.0%
104056-82-8 / (3R)-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
Rehmapicroside | (3R)-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid | (3R)-2,6,6-trimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohexene-1-carboxylic acid
Basic Information
CAS
104056-82-8
Multi CAS
Yes
Molecular Formula
C16H26O8
Molecular Weight
346.370000
Exact Mass
346.162768
SMILES
CC1=C(C(CC[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C(=O)O
InChI
InChI=1S/C16H26O8/c1-7-8(4-5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12+,13-,15-/m1/s1
InChIKey
ITYUWPGZACWPPQ-QLDIZCGWSA-N
Synonyms
Rehmapicroside
(3R)-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
(3R)-2,6,6-trimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohexene-1-carboxylic acid
RefChem:178766
(3R)-2,6,6-trimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.81
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
81.99
TPSA
136.68
LogP / Solubility
WLOGP
-0.61
MLOGP
-0.52
XLogP3
-0.6
Consensus LogP
-0.58
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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