Anomanol B - Compound Card

Anomanol B

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Anomanol B

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CC(C/C=C/[C@@]([C@H]1CC([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)(O)C)C
InChI InChI=1S/C30H48O3/c1-19(2)10-9-15-29(7,33)23-18-25(32)30(8)21-11-12-22-26(3,4)24(31)14-16-27(22,5)20(21)13-17-28(23,30)6/h9,11,13,15,19,22-25,31-33H,10,12,14,16-18H2,1-8H3/b15-9+/t22-,23-,24-,25?,27+,28+,29-,30+/m0/s1
InChIKey JYKRXGJVASUPGC-ZBCUDWJSSA-N
Formula C30H48O3
HBA 3
HBD 3
MW 456.71
Rotatable Bonds 4
TPSA 60.69
LogP 6.2
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 456.36
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Anonidium mannii Annonaceae Plantae 2109291

Showing of synonyms

  • Ngangoue MO, Ndifor AR, et al. (2024). Isolation and antibacterial activity of anomanol B and other secondary metabolites from the stem bark of Anonidium mannii (Annonaceae). Natural product research,2024, 38(11), 1813-1822. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CC=C3C2=CCC4C3CCCC4

Level: 0

Mol. Weight: 456.71 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.7
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.39

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.39
Plasma Protein Binding
88.52
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
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
8.87
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.4
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.25
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.37
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
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
-67.5
Rat (Acute)
3.67
Rat (Chronic Oral)
1.85
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
442.37
Hydration Free Energy
-3.15
Log(D) at pH=7.4
5.51
Log(P)
7.02
Log S
-6.14
Log(Vapor Pressure)
-7.93
Melting Point
173.79
pKa Acid
10.42
pKa Basic
6.95
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8132
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7928
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7662
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7493
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7306
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7237
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7040

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