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CAS 103629-71-6 [16β,28-Dihydroxy-9,11,12,13-tetradehydrooleanan-3β-yl]4-O-(6-deoxy-α-L-mannopyranosyl)-6-O-(β-D-glucopyranosyl)-β-D-glucopyranoside molecular structure lightbox
CAS RN: 103629-71-6

[16β,28-Dihydroxy-9,11,12,13-tetradehydrooleanan-3β-yl]4-O-(6-deoxy-α-L-mannopyranosyl)-6-O-(β-D-glucopyranosyl)-β-D-glucopyranoside

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  • Product code: starshine_CAS103629-71-6
  • Purity/Analytical Methods: >99.0%
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103629-71-6 / 2-[4,5-dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Saikosaponin I | SCHEMBL21580188

Standard CAS: 103629-71-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103629-71-6
Multi CAS
Yes
Molecular Formula
C48H78O17
Molecular Weight
927.100000
Exact Mass
926.523901
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4=CC=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,24-27,29-42,49-59H,11-21H2,1-8H3
InChIKey
CMCKJNVAUXCQCZ-UHFFFAOYSA-N
Synonyms
Saikosaponin I SCHEMBL21580188

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
11
Molar refractivity
229.99
TPSA
277.91

LogP / Solubility

WLOGP
0.53
MLOGP
0.56
XLogP3
1.8
Consensus LogP
0.96
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
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)
-8

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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