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CAS 112430-66-7 Ganoderic acid T-Q molecular structure lightbox
CAS RN: 112430-66-7

Ganoderic acid T-Q

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Batchno.20260228 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS112430-66-7
  • Purity/Analytical Methods: >99.0%
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112430-66-7 / (E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

ganoderic acid T-Q | (E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid | Ganoderate T-Q

Standard CAS: 112430-66-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112430-66-7
Multi CAS
Yes
Molecular Formula
C32H46O5
Molecular Weight
510.700000
Exact Mass
510.334525
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)OC(=O)C
InChI
InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,27+,30-,31-,32-/m1/s1
InChIKey
JVABUELIHJXLKP-JBOPJBCTSA-N
Synonyms
ganoderic acid T-Q (E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid Ganoderate T-Q (2E,6R)-6-((2S,7R,11R,12S,14R,15R)-12-(Acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)-2-methylhept-2-enoate (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-(Acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.72
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
144.68
TPSA
80.67

LogP / Solubility

WLOGP
7.07
MLOGP
6.26
XLogP3
6.2
Consensus LogP
6.51
Log S (ESOL)
-7.06
Class (ESOL)
Insoluble
Log S (Ali)
-8.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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