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CAS 142750-32-1 Buddlenoid A molecular structure lightbox
CAS RN: 142750-32-1

Buddlenoid A

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Batchno.20260609 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS142750-32-1
  • Purity/Analytical Methods: >99.0%
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142750-32-1 / [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 142750-32-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142750-32-1
Multi CAS
No
Molecular Formula
C30H26O13
Molecular Weight
594.500000
Exact Mass
594.137341
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1
InChIKey
GVLNXQDHAFPPFW-HESOAOHTSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
22
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
7
Molar refractivity
148.32
TPSA
216.58

LogP / Solubility

WLOGP
1.73
MLOGP
1.57
XLogP3
2.5
Consensus LogP
1.93
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
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)
-5.12

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
7.5

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