Caloncobic acid C - Compound Card

Caloncobic acid C

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Caloncobic acid C

Structure
Zoomed Structure
  • Family: Plantae - Flacourtiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C(=O)O)C
InChI InChI=1S/C30H46O4/c1-18(2)21(31)8-7-19(3)20-11-14-30(25(33)34)23-10-9-22-26(4,5)24(32)12-13-28(22)17-29(23,28)16-15-27(20,30)6/h19-23,31H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21+,22+,23-,27-,28-,29+,30+/m1/s1
InChIKey SYVTXPULSBCSAB-CMWTXFCNSA-N
Formula C30H46O4
HBA 3
HBD 2
MW 470.69
Rotatable Bonds 6
TPSA 74.6
LogP 6.41
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 470.34
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Caloncoba glauca Flacourtiaceae Plantae 2806806

Showing of synonyms

  • Simo Mpetga J, He H, et al. (2014). Further cycloartane and friedelane triterpenoids from the leaves of Caloncoba glauca. Phytochemistry Letters, 2014, 7, 52-56. [View]
Pubchem: 57408764
Nmrshiftdb2: 70090298
Bindingdb: 50384886

No compound-protein relationship available.

Structure

SMILES: C1CC(=O)CC(C1(C234)C2)CCC3C5C(CC4)CCC5

Level: 0

Mol. Weight: 470.69 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.31
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.81
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.84

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.07
Plasma Protein Binding
100.2
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.56
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.87
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.01
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
3.95
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-201.39
Rat (Acute)
2.54
Rat (Chronic Oral)
2.4
Fathead Minnow
4.02
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
481.95
Hydration Free Energy
-2.49
Log(D) at pH=7.4
4.1
Log(P)
5.15
Log S
-5.68
Log(Vapor Pressure)
-9.83
Melting Point
230.85
pKa Acid
4.5
pKa Basic
6.65
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8800
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8397
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8338
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8171
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.8138
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.8131
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8042
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 3 0.7984
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7936
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7735
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7681
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7669
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7607
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7588
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7460
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7424
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7272
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7238
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7222
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7132
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7082
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7062
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7052

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