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CAS 189308-09-6 danshenol B molecular structure lightbox
CAS RN: 189308-09-6

danshenol B

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260624 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS189308-09-6
  • Purity/Analytical Methods: >99.0%
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189308-09-6 / (1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one

Standard CAS: 189308-09-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189308-09-6
Multi CAS
No
Molecular Formula
C22H26O4
Molecular Weight
354.400000
Exact Mass
354.183109
SMILES
C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
InChI
InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1
InChIKey
KZLPKGGMSDHTRS-YTEVENLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
98.64
TPSA
63.6

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.7
Consensus LogP
3.39
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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