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CAS 123940-54-5 HYPOCRELLIN B molecular structure lightbox
CAS RN: 123940-54-5

HYPOCRELLIN B

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  • Product code: starshine_CAS123940-54-5
  • Purity/Analytical Methods: >99.0%
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123940-54-5 / 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione

Standard CAS: 123940-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123940-54-5
Multi CAS
No
Molecular Formula
C30H24O9
Molecular Weight
528.500000
Exact Mass
528.142032
SMILES
CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
InChI
InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,34-35H,7H2,1-6H3
InChIKey
SBMXTMAIKRQSQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
20
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
147.89
TPSA
128.59

LogP / Solubility

WLOGP
4.26
MLOGP
3.79
XLogP3
4.3
Consensus LogP
4.12
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
Class (SILICOS-IT)
Insoluble

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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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