Triacontanol - Compound Card

Triacontanol

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Triacontanol

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Alcohol
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3
InChIKey REZQBEBOWJAQKS-UHFFFAOYSA-N
Formula C30H62O
HBA 1
HBD 1
MW 438.83
Rotatable Bonds 28
TPSA 20.23
LogP 10.92
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 438.48
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Crinum augustum Amaryllidaceae Plantae 16055
2 Achillea ligustica Asteraceae Plantae 282745

Showing of synonyms

  • Boudjerda A, Zater H, et al. (2008). A new guaianolide and other constituents from Achillea ligustica.. Biochemical Systematics and Ecology,2008,36,461-466. [View]
  • El-Hafiz MAA. (1990). Two keto alcohols from Crinum augustum. Phytochemistry,1990,29(12),3936-3938. [View]
Pubchem: 68972
Kegg Ligand: C08392
Chebi: 28409
Nmrshiftdb2: 60018855
Metabolights: MTBLC28409
CPRiL: 180586

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.31
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.61
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-4.19

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.86
Plasma Protein Binding
39.64
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
3.55
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.13
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.32
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.4
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-22.77
Rat (Acute)
1.33
Rat (Chronic Oral)
3.01
Fathead Minnow
4.63
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
475.18
Hydration Free Energy
-2.79
Log(D) at pH=7.4
7.92
Log(P)
14.51
Log S
-6.87
Log(Vapor Pressure)
-9.96
Melting Point
86.32
pKa Acid
12.52
pKa Basic
6.76
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7457
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7457
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7195
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7195
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7123
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7123

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