[email protected]
CAS 120462-45-5 Lophanthoidin E molecular structure lightbox
CAS RN: 120462-45-5

Lophanthoidin E

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS120462-45-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

120462-45-5 / 2-(1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate

Lophanthoidin E | 2-(1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate | CID 14193977

Standard CAS: 120462-45-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120462-45-5
Multi CAS
Yes
Molecular Formula
C22H30O7
Molecular Weight
406.500000
Exact Mass
406.199153
SMILES
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3C(C2O)O)(C)C)C)O
InChI
InChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,24,26,28H,6-9H2,1-5H3
InChIKey
NHVNNHGOOVAQDU-UHFFFAOYSA-N
Synonyms
Lophanthoidin E 2-(1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate CID 14193977 orb1297094 HY-N3366

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.68
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
103.73
TPSA
121.13

LogP / Solubility

WLOGP
2.01
MLOGP
1.8
XLogP3
1.5
Consensus LogP
1.77
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77

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

Customers Also Viewed

Get In Touch

Contact Us