Chletric acid - Compound Card

Chletric acid

Select a section from the left sidebar

Chletric acid

Structure
Zoomed Structure
  • Family: Plantae - Sterculiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Pentacyclic Triterpenoid
Canonical Smiles COC(=O)[C@@]12CC[C@H]([C@@](C2C2=CCC3[C@@]([C@@]2(CC1)C)(C)CCC1[C@]3(C)CC[C@@H](C1(CO)CO)O)(C)O)C
InChI InChI=1S/C31H50O6/c1-19-9-14-30(25(35)37-6)16-15-27(3)20(24(30)29(19,5)36)7-8-21-26(2)12-11-23(34)31(17-32,18-33)22(26)10-13-28(21,27)4/h7,19,21-24,32-34,36H,8-18H2,1-6H3/t19-,21?,22?,23+,24?,26-,27-,28-,29-,30+/m1/s1
InChIKey TXJQTZQVBOZFPM-BGMKYFIISA-N
Formula C31H50O6
HBA 6
HBD 4
MW 518.74
Rotatable Bonds 3
TPSA 107.22
LogP 4.24
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 518.36
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cola heterophylla Sterculiaceae Plantae 82456

Showing of synonyms

  • Noah MM, Tagatsing Fotsing M, et al. (2022). Heterophynone and methyl ester of Colic acid, two new compounds with antimicrobial activity from Cola heterophylla (Sterculiaceae).. Natural product research,2022, 36(1), 246-255. [View] [PubMed]
Pubchem: 162820471
Nmrshiftdb2: 70026856

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 518.74 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.0
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.990
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.92

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.050
Plasma Protein Binding
78.26
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
3.780
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.880
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.470
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.530
Micronucleos
Safe
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
-655.370
Rat (Acute)
4.210
Rat (Chronic Oral)
2.780
Fathead Minnow
3.480
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
468.280
Hydration Free Energy
-3.030
Log(D) at pH=7.4
4.390
Log(P)
4.07
Log S
-4.64
Log(Vapor Pressure)
-9.16
Melting Point
245.91
pKa Acid
9.22
pKa Basic
6.1
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8485
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8384
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.8180
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.8179
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.8039
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7914
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7722
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7693
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.7667
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7398
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7264
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7140
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7105
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7095
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7076

Download SDF