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CAS 137592-26-8 hypocrellin C molecular structure lightbox
CAS RN: 137592-26-8

hypocrellin C

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Batchno.20250228 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS137592-26-8
  • Purity/Analytical Methods: >99.0%
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137592-26-8 / 19-acetyl-13,21-dihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3,7,9,14,17,19,21-nonaene-5,12-dione

Standard CAS: 137592-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137592-26-8
Multi CAS
No
Molecular Formula
C30H26O9
Molecular Weight
530.500000
Exact Mass
530.157682
SMILES
CC1=C2C3=C4C(=C(C(C(=O)C5=C4C6=C(C3=C(C(=C2C(=O)C)OC)O)C(=O)CC(=C6C(=C5)OC)OC)O)OC)C1
InChI
InChI=1S/C30H26O9/c1-10-7-13-20-19-12(26(33)28(35)29(13)38-5)8-15(36-3)22-16(37-4)9-14(32)21(24(19)22)25-23(20)17(10)18(11(2)31)30(39-6)27(25)34/h8,28,34-35H,7,9H2,1-6H3
InChIKey
SWPTZKGTJRUNTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
14
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
142.81
TPSA
128.59

LogP / Solubility

WLOGP
2.75
MLOGP
2.46
XLogP3
-1.9
Consensus LogP
1.1
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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