12-methoxy-13-methylpodocarpa-1,8,11,13-tetraen-3,7-dione - Compound Card

12-methoxy-13-methylpodocarpa-1,8,11,13-tetraen-3,7-dione

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12-methoxy-13-methylpodocarpa-1,8,11,13-tetraen-3,7-dione

Structure
Zoomed Structure
  • Family: Plantae - Liliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
Canonical Smiles COc1cc2c(cc1C)C(=O)CC1[C@]2(C)C=CC(=O)C1(C)C
InChI InChI=1S/C19H22O3/c1-11-8-12-13(9-15(11)22-5)19(4)7-6-17(21)18(2,3)16(19)10-14(12)20/h6-9,16H,10H2,1-5H3/t16?,19-/m1/s1
InChIKey SHUCPQNEPOKLCY-LRTDYKAYSA-N
Formula C19H22O3
HBA 3
HBD 0
MW 298.38
Rotatable Bonds 1
TPSA 43.37
LogP 3.63
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.47
Exact Mass 298.16
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Hugonia busseana Liliaceae Plantae 586373

Showing of synonyms

  • Baraza LD, Joseph CC, et al. (2007). A new cytotoxic and larvicidal himachalenoid, rosanoids and other constituents of Hugonia busseana.. Natural Product Research,2007,21(11),1027-1031. [View] [PubMed]
Pubchem: 91374531

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)C3C(CC2=O)CC(=O)C=C3

Level: 0

Mol. Weight: 298.38 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.74
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.440
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.130
Plasma Protein Binding
75.56
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
9.030
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.800
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.670
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.100
Micronucleos
Safe
NR-AhR
Toxic
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
2.650
Rat (Acute)
2.190
Rat (Chronic Oral)
2.060
Fathead Minnow
4.450
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
383.350
Hydration Free Energy
-6.850
Log(D) at pH=7.4
3.100
Log(P)
3.24
Log S
-4.3
Log(Vapor Pressure)
-5.67
Melting Point
145.79
pKa Acid
10.0
pKa Basic
4.82
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8910
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8910
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8760
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8760
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8693
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8693
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8474
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8474
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8105
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8105
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8086
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8086
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8056
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8056
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8019
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8019
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7979
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7979
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7836
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7836
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.7771
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.7771
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7721
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7721
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7695
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7695
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7580
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7580
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7532
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7532
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7497
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7497
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7455
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7455
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7451
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7451
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7404
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7404
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7376
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7376
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7331
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7331
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7327
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7327
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7299
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7299
Albumin P02769 ALBU_BOVIN Bos taurus 3 0.7269
Albumin P02769 ALBU_BOVIN Bos taurus 3 0.7269
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7202
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7202
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7152
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7152
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7121
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7121
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7094
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7094
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7090
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7090
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 3 0.7087
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 3 0.7087
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7063
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7063
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7043
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7043
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7040
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7040
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7033
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7033
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7014
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7014
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7007
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7007
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.7003
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.7003

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