(25S)-namogenin - Compound Card

(25S)-namogenin

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(25S)-namogenin

Structure
Zoomed Structure
  • Family: Plantae - Asparagaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Phytosterol
Canonical Smiles CC1CC[C@@]2(OC1)O[C@@H]1[C@]([C@@H]2C)(O)[C@@]2([C@](C1)(O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C
InChI InChI=1S/C27H42O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,15-16,18-22,28-31H,6-14H2,1-4H3/t15?,16-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+/m1/s1
InChIKey PALNVKJXLYYHQJ-ZTUWZYAYSA-N
Formula C27H42O6
HBA 6
HBD 4
MW 462.63
Rotatable Bonds 0
TPSA 99.38
LogP 2.91
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 462.3
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Dracaena mannii Asparagaceae Plantae 1237547

Showing of synonyms

  • Anigboro AA, Akeghware O, et al. (2022). Evaluation of bioactive constituents and In vitro antioxidant potentials of the ethanolic leaf extracts of Dracaena mannii, Euphorbia hirta and Senna alata. Journal of bio-research, 2022, 20(3), 1753-1762. [View]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6

Level: 0

Mol. Weight: 462.63 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.89
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.97
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.93

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.72
Plasma Protein Binding
71.48
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.6
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.88
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.24
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.95
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-163.42
Rat (Acute)
3.99
Rat (Chronic Oral)
1.9
Fathead Minnow
3.6
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
461.14
Hydration Free Energy
-3.12
Log(D) at pH=7.4
2.79
Log(P)
3.29
Log S
-3.76
Log(Vapor Pressure)
-9.81
Melting Point
216.79
pKa Acid
8.66
pKa Basic
6.27
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8728
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8349
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8203
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8094
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8052
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7691
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7212

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