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CAS 111466-29-6 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol,2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R,8S,14R,15R)- molecular structure lightbox
CAS RN: 111466-29-6

8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol,2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R,8S,14R,15R)-

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  • Product code: starshine_CAS111466-29-6
  • Purity/Analytical Methods: >99.0%
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111466-29-6 / 5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

PROCYANIDINA4 | (2S,3R,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol | C30H24O12

Standard CAS: 111466-29-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111466-29-6
Multi CAS
Yes
Molecular Formula
C30H24O13
Molecular Weight
592.500000
Exact Mass
592.121691
SMILES
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2
InChIKey
WODBGULXKVZGQF-UHFFFAOYSA-N
Synonyms
PROCYANIDINA4 (2S,3R,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol C30H24O12 orb1708809 Proanthocyanidin A4 (Standard)

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
13
H-bond donors
10
Molar refractivity
142.95
TPSA
229.99

LogP / Solubility

WLOGP
2.5
MLOGP
2.25
XLogP3
2
Consensus LogP
2.25
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56

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
10

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