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CAS 142809-89-0 Clinopodiside A molecular structure lightbox
CAS RN: 142809-89-0

Clinopodiside A

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7 package records0 with current stock2 grade groups
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Batchno.20250902 100mg Out of stock Inquiry
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Batchno.20260505 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS142809-89-0
  • Purity/Analytical Methods: >99.0%
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142809-89-0 / 2-[[4,5-dihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 142809-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142809-89-0
Multi CAS
No
Molecular Formula
C48H78O19
Molecular Weight
959.100000
Exact Mass
958.513730
SMILES
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)O)CO)C
InChI
InChI=1S/C48H78O19/c1-43(2)13-14-48(21-52)23(15-43)22-7-8-28-44(3)11-10-30(45(4,20-51)27(44)9-12-46(28,5)47(22,6)16-29(48)53)66-41-38(61)35(58)39(67-42-37(60)34(57)32(55)25(18-50)64-42)26(65-41)19-62-40-36(59)33(56)31(54)24(17-49)63-40/h7-8,24-42,49-61H,9-21H2,1-6H3
InChIKey
PCWTUTJLXXOQPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Fraction Csp3
0.92
Rotatable bonds
11
H-bond acceptors
19
H-bond donors
13
Molar refractivity
232.81
TPSA
318.37

LogP / Solubility

WLOGP
-1.52
MLOGP
-1.25
XLogP3
-0.1
Consensus LogP
-0.96
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.95
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)
-9.65

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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