Tetraceranoate - Compound Card

Tetraceranoate

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Tetraceranoate

Structure
Zoomed Structure
  • Family: Plantae - Dilleniaceae
  • Kingdom: Plantae
  • Class: Cycloalkane
    • Subclass: Cyclic Ester
Canonical Smiles CCCC1(C)CCCCC(=O)OCC2C(Oc3ccc1cc3)C(OC)C(CO2)O
InChI InChI=1S/C23H34O6/c1-4-12-23(2)13-6-5-7-20(25)28-15-19-22(21(26-3)18(24)14-27-19)29-17-10-8-16(23)9-11-17/h8-11,18-19,21-22,24H,4-7,12-15H2,1-3H3
InChIKey VASUFMUUCOIZSQ-UHFFFAOYSA-N
Formula C23H34O6
HBA 6
HBD 1
MW 406.52
Rotatable Bonds 3
TPSA 74.22
LogP 3.38
Number Rings 4
Number Aromatic Rings 1
Heavy Atom Count 29
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 406.24
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Tetracera potatoria Dilleniaceae Plantae 85284

Showing of synonyms

  • Fomogne-Fodjo MC, Ndinteh DT, et al. (2017). Secondary metabolites from Tetracera potatoria stem bark with anti-mycobacterial activity.. Journal of ethnopharmacology,2017, 195, 238-245. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c12ccc(cc1)OC3C(OCCC3)COC(=O)CCCCC2

Level: 0

Mol. Weight: 406.52 g/mol

Antimycobacterial

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.57
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.21

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.78
Plasma Protein Binding
22.88
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
11.67
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.03
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.33
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.17
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
Safe
T. Pyriformis
-12.72
Rat (Acute)
2.66
Rat (Chronic Oral)
2.0
Fathead Minnow
4.44
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
427.89
Hydration Free Energy
-6.13
Log(D) at pH=7.4
3.35
Log(P)
3.62
Log S
-3.98
Log(Vapor Pressure)
-7.82
Melting Point
125.96
pKa Acid
10.78
pKa Basic
5.51
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.9213
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9058
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8931
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8751
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.8645
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8546
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8275
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8238
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8187
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8120
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8092
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8042
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 3 0.7792
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.7673
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7656
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7559
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7536
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7532
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7438
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7434
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7422
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7371
Carminomycin 4-O-methyltransferase DnrK Q06528 DNRK_STRPE Streptomyces peucetius 3 0.7337
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7312
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7300
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7292
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7240
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7210
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7204
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7194
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7185
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7174
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7171
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 2 0.7124
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 2 0.7082
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7034
Phytohormone-binding protein CSBP A0A1S3THR8 PHBP_VIGRR Vigna radiata var. radiata 2 0.7010

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