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CAS 1414781-79-5 “Peonidin-3-O-P-Hydroxybenzoyl Sophoroside-5-O-β-D-glucoside” molecular structure lightbox
CAS RN: 1414781-79-5

“Peonidin-3-O-P-Hydroxybenzoyl Sophoroside-5-O-β-D-glucoside”

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Batchno.20260316 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1414781-79-5
  • Purity/Analytical Methods: >99.0%
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1414781-79-5 / [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

Standard CAS: 1414781-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1414781-79-5
Multi CAS
No
Molecular Formula
C41H47O23+
Molecular Weight
907.800000
Exact Mass
907.250813
SMILES
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
InChI
InChI=1S/C41H46O23/c1-56-23-8-16(4-7-20(23)46)36-24(11-19-21(58-36)9-18(45)10-22(19)59-39-34(53)31(50)28(47)25(12-42)61-39)60-41-37(64-40-35(54)32(51)29(48)26(13-43)62-40)33(52)30(49)27(63-41)14-57-38(55)15-2-5-17(44)6-3-15/h2-11,25-35,37,39-43,47-54H,12-14H2,1H3,(H2-,44,45,46,55)/p+1/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,37-,39-,40+,41-/m1/s1
InChIKey
ALNBQNLGTPLWSI-CEMWPYDISA-O

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
22
Fraction Csp3
0.46
Rotatable bonds
13
H-bond acceptors
22
H-bond donors
13
Molar refractivity
208.67
TPSA
365.2

LogP / Solubility

WLOGP
-2.45
MLOGP
-2.07
XLogP3
-2.45
Consensus LogP
-2.32
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
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)
-10

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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