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CAS 1178974-85-0 Forsythoside H molecular structure lightbox
CAS RN: 1178974-85-0

Forsythoside H

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  • Product code: starshine_CAS1178974-85-0
  • Purity/Analytical Methods: >99.0%
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1178974-85-0 / [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Forsythoside H | [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | ((2R,3R,4S,5S,6R)-2-(2-(3,4-dihydroxyphenyl)ethoxy)-4,5-dihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 1178974-85-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1178974-85-0
Multi CAS
Yes
Molecular Formula
C29H36O15
Molecular Weight
624.600000
Exact Mass
624.205420
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O
InChI
InChI=1S/C29H36O15/c1-13-22(35)24(37)26(39)28(42-13)41-12-20-23(36)25(38)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)29(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
InChIKey
GDGZMMDZJVKXTP-HBIAPIBXSA-N
Synonyms
Forsythoside H [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ((2R,3R,4S,5S,6R)-2-(2-(3,4-dihydroxyphenyl)ethoxy)-4,5-dihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate RefChem:141351 (2R,3R,4S,5S,6R)-2-(3,4-Dihydroxyphenethoxy)-4,5-dihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
15
H-bond donors
9
Molar refractivity
147.1
TPSA
245.29

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.84
XLogP3
-0.5
Consensus LogP
-0.79
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-7.25

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
9.5

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