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CAS 120462-46-6 Lophanthoidin F molecular structure lightbox
CAS RN: 120462-46-6

Lophanthoidin F

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Batchno.20250315 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS120462-46-6
  • Purity/Analytical Methods: >99.0%
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120462-46-6 / 2-[(4bS,8aS,9S,10S)-10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate

2-(10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate | orb1297093 | HY-N3365

Standard CAS: 120462-46-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120462-46-6
Multi CAS
Yes
Molecular Formula
C24H34O7
Molecular Weight
434.500000
Exact Mass
434.230453
SMILES
CCO[C@@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)(C3=C1C(=C(C(=O)C3=O)C(C)COC(=O)C)O)C)O
InChI
InChI=1S/C24H34O7/c1-7-30-21-15-16(24(6)10-8-9-23(4,5)22(24)20(21)29)19(28)18(27)14(17(15)26)12(2)11-31-13(3)25/h12,20-22,26,29H,7-11H2,1-6H3
InChIKey
KAFLKOPTWXVBHC-UHFFFAOYSA-N
Synonyms
2-(10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate orb1297093 HY-N3365 MFCD20260641 AKOS040761995

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
113.14
TPSA
110.13

LogP / Solubility

WLOGP
3.06
MLOGP
2.72
XLogP3
2.4
Consensus LogP
2.73
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
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)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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