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CAS 156250-74-7 Harzianum A molecular structure lightbox
CAS RN: 156250-74-7

Harzianum A

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Batchno.20260114 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS156250-74-7
  • Purity/Analytical Methods: >99.0%
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156250-74-7 / (2E,4E,6E)-8-oxo-8-(1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl)oxyocta-2,4,6-trienoic acid

Standard CAS: 156250-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156250-74-7
Multi CAS
No
Molecular Formula
C23H28O6
Molecular Weight
400.500000
Exact Mass
400.188589
SMILES
CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)/C=C/C=C/C=C/C(=O)O)C)C
InChI
InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)/b5-4+,8-6+,9-7+
InChIKey
FVRDNLIUSWSBCT-WUJFNTSISA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.1
TPSA
85.36

LogP / Solubility

WLOGP
3.34
MLOGP
2.97
XLogP3
2.9
Consensus LogP
3.07
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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