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CAS 78708-33-5 plantagoside molecular structure lightbox
CAS RN: 78708-33-5

plantagoside

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Batchno.20260621 10mg Out of stock Inquiry
  • Product code: starshine_CAS78708-33-5
  • Purity/Analytical Methods: >99.0%
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78708-33-5 / (2S)-2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

Standard CAS: 78708-33-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78708-33-5
Multi CAS
Yes
Molecular Formula
C21H22O12
Molecular Weight
466.400000
Exact Mass
466.111126
InChI
InChI=1S/C21H22O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-4,12,15,18-24,26-30H,5-6H2/t12-,15+,18+,19-,20+,21+/m0/s1
InChIKey
SNFFBROYEDWRGB-NHXQFOETSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
8
Molar refractivity
106.25
TPSA
206.6

LogP / Solubility

WLOGP
-0.61
MLOGP
-0.5
XLogP3
-0.1
Consensus LogP
-0.4
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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