Tectoridine - Compound Card

Tectoridine

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Tectoridine

Structure
Zoomed Structure
  • Family: Plantae - Iridaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Isoflavone
Canonical Smiles OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)12-9-32-13-7-14(22(31-2)19(27)16(13)17(12)25)33-23-21(29)20(28)18(26)15(8-24)34-23/h3-7,9,15,18,20-21,23-24,26-29H,8H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1
InChIKey XKNZYDKRYPYTHS-ZTATXHNCSA-N
Formula C23H24O11
HBA 11
HBD 5
MW 476.43
Rotatable Bonds 6
TPSA 168.28
LogP 0.36
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.35
Exact Mass 476.13
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Iris albicans Iridaceae Plantae 1265916

Showing of synonyms

  • Abdel-Mageed W, Al-Wahaibi L, et al. (2018). Phytochemical and chemotaxonomic study on Iris albicans Lange leaves. Biochemical Systematics and Ecology, 2018, 76, 32-34. [View]
Pubchem: 10027948
Nmrshiftdb2: 70129403

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)-c4ccccc4

Level: 2

Mol. Weight: 476.43 g/mol

Structure

SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 476.43 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)-c3ccccc3

Level: 1

Mol. Weight: 476.43 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 476.43 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 476.43 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 476.43 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.47
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.100
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.17

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.090
Plasma Protein Binding
87.03
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.400
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.800
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.840
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.290
Micronucleos
Toxic
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
-230.900
Rat (Acute)
2.520
Rat (Chronic Oral)
4.030
Fathead Minnow
4.270
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
553.680
Hydration Free Energy
-3.370
Log(D) at pH=7.4
1.230
Log(P)
1.08
Log S
-4.12
Log(Vapor Pressure)
-11.39
Melting Point
193.65
pKa Acid
5.61
pKa Basic
3.38
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9596
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 5 0.9434
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.9413
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9381
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.9310
Serine/threonine-protein kinase 10 O94804 STK10_HUMAN Homo sapiens 3 0.9162
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9133
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9124
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.9064
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8939
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8817
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8795
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8734
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8716
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8683
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8577
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8546
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8545
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8479
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8445
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.8420
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8413
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.8376
Aldehyde dehydrogenase, mitochondrial P05091 ALDH2_HUMAN Homo sapiens 5 0.8358
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.8345
Dipeptidyl peptidase 4 P27487 DPP4_HUMAN Homo sapiens 3 0.8340
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8330
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 4 0.8267
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8259
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.8252
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.8241
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8203
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.8137
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 3 0.8053
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.8012
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.8012
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7992
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7973
Cholinesterase P06276 CHLE_HUMAN Homo sapiens 3 0.7889
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7833
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7805
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7787
Beta-2 adrenergic receptor P07550 ADRB2_HUMAN Homo sapiens 2 0.7779
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7761
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7754
Caspase-3 P42574 CASP3_HUMAN Homo sapiens 2 0.7745
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7713
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 2 0.7705
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7703
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7685
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7643
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7637
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7635
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7627
Tau-tubulin kinase 1 Q5TCY1 TTBK1_HUMAN Homo sapiens 3 0.7623
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7620
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7614
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7605
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7601
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7528
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7516
Protein S100-A13 Q99584 S10AD_HUMAN Homo sapiens 3 0.7507
FMN-dependent NAD(P)H:quinone oxidoreductase 1 Q9I5F3 AZOR1_PSEAE Pseudomonas aeruginosa 2 0.7502
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7491
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 2 0.7486
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7469
Phosphodiesterase Q8WQX9 Q8WQX9_9TRYP Trypanosoma brucei 3 0.7467
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.7467
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.7455
TetR family transcriptional regulator Q58L87 Q58L87_MYCSM Mycolicibacterium smegmatis 2 0.7448
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 3 0.7446
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7446
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7443
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7442
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7406
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7404
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 3 0.7398
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7389
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7381
Biphenyl-2,3-diol 1,2-dioxygenase P17297 BPHC_PSES1 Pseudomonas sp 2 0.7370
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7344
4-hydroxyphenylacetate 3-monooxygenase Q8YHT7 Q8YHT7_BRUME Brucella melitensis biotype 1 2 0.7327
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7317
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7311
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7309
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7304
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7303
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7301
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 2 0.7290
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7286
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7284
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7280
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 4 0.7263
Pantothenate synthetase P9WIL4 PANC_MYCTO Mycobacterium tuberculosis 2 0.7261
Ribonuclease TTHA0252 Q5SLP1 RNSE_THET8 Thermus thermophilus 3 0.7260
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7257
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7248
Cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase Q46381 BPHB_COMTE Comamonas testosteroni 3 0.7243
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7226
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 2 0.7226
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7226
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7217
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.7211
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7209
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7207
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7205
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7186
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 3 0.7185
Dihydroflavonol 4-reductase P51110 DFRA_VITVI Vitis vinifera 3 0.7172
Urokinase-type plasminogen activator P00749 UROK_HUMAN Homo sapiens 2 0.7167
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7160
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7151
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7148
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7134
Anthocyanidin 3-O-glucosyltransferase UFGT P51094 UFOG_VITVI Vitis vinifera 4 0.7133
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7128
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 2 0.7125
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7114
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7113
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7110
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7108
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7103
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7097
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7095
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7092
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 2 0.7086
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 4 0.7084
Pantothenate kinase P9WPA7 COAA_MYCTU Mycobacterium tuberculosis 3 0.7077
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7074
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 4 0.7073
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7072
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7061
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7053
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 2 0.7052
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7045
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7044
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7042
Nucleoside diphosphate kinase Q5HFV4 NDK_STAAC Staphylococcus aureus 2 0.7042
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7041
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7034
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7024
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7017
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7016
Unconventional myosin-Va Q02440 MYO5A_CHICK Gallus gallus 2 0.7006
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7000

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