Urticifolene - Compound Card

Urticifolene

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Urticifolene

Structure
Zoomed Structure
  • Family: Plantae - Rutaceae
  • Kingdom: Plantae
  • Class: Lipid
    • Subclass: Fatty Acid
Canonical Smiles CCC(C/C=C/C/C=C/C/C=C/C=C/CCCCCCCCCCC/C=C/CC(CC(=O)O)O)O
InChI InChI=1S/C31H52O4/c1-2-29(32)26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-30(33)28-31(34)35/h6,8,10,12,16,18,22-25,29-30,32-33H,2-5,7,9,11,13-15,17,19-21,26-28H2,1H3,(H,34,35)/b8-6+,12-10+,18-16+,24-22+,25-23+
InChIKey BWASEFGPGASZJS-LEBDQMQMSA-N
Formula C31H52O4
HBA 3
HBD 3
MW 488.75
Rotatable Bonds 24
TPSA 77.76
LogP 8.23
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.65
Exact Mass 488.39
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Vernonia urticifolia Rutaceae Plantae 3032568

Showing of synonyms

  • Kiplimo JJ, Koorbanally NA. (2012). The phytochemistry and biological activity of secondary metabolites from Kenyan Vernonia and Vepris species. PhD Thesis, University of Kwazulu-Natal, South Africa,2012. [View] [PubMed]

No compound-protein relationship available.

No scaffolds available.

Antibacterial

Absorption

Caco-2 (logPapp)
-5.43
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.56
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-4.31

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.96
Plasma Protein Binding
52.72
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
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
-0.13
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.12
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.96
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.36
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
-157.44
Rat (Acute)
2.37
Rat (Chronic Oral)
3.44
Fathead Minnow
5.69
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
472.82
Hydration Free Energy
-2.67
Log(D) at pH=7.4
3.36
Log(P)
8.93
Log S
-4.02
Log(Vapor Pressure)
-10.73
Melting Point
42.55
pKa Acid
5.78
pKa Basic
5.32
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8691
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8691
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.8569
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.8569
Ornithine transcarbamylase, mitochondrial P00480 OTC_HUMAN Homo sapiens 3 0.8315
Ornithine transcarbamylase, mitochondrial P00480 OTC_HUMAN Homo sapiens 3 0.8315
N-acetylornithine carbamoyltransferase Q8P8J2 AOTC_XANCP Xanthomonas campestris pv. campestris 3 0.8191
N-acetylornithine carbamoyltransferase Q8P8J2 AOTC_XANCP Xanthomonas campestris pv. campestris 3 0.8191
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.8155
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.8155
N-acetylornithine carbamoyltransferase Q8P8J2 AOTC_XANCP Xanthomonas campestris pv. campestris 3 0.7801
N-acetylornithine carbamoyltransferase Q8P8J2 AOTC_XANCP Xanthomonas campestris pv. campestris 3 0.7801
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7795
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7795
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7536
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7536
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7388
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7388
Triosephosphate isomerase P00942 TPIS_YEAST Saccharomyces cerevisiae 2 0.7379
Triosephosphate isomerase P00942 TPIS_YEAST Saccharomyces cerevisiae 2 0.7379
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7375
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7375
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7361
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7361
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 2 0.7354
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 2 0.7354
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7303
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7303
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7288
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7288
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7276
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7276
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7192
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7192
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7185
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7185
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7174
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7174
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7170
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7170
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7161
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7161
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7150
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7150
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7143
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7143
2-dehydro-3-deoxygluconokinase Q53W83 KDGK_THET8 Thermus thermophilus 3 0.7073
2-dehydro-3-deoxygluconokinase Q53W83 KDGK_THET8 Thermus thermophilus 3 0.7073
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7065
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7065
Peptide deformylase P0A6K3 DEF_ECOLI Escherichia coli 3 0.7054
Peptide deformylase P0A6K3 DEF_ECOLI Escherichia coli 3 0.7054
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7049
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7049

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