Iridin - Compound Card

Iridin

Select a section from the left sidebar

Iridin

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)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
InChIKey LNQCUTNLHUQZLR-OZJWLQQPSA-N
Formula C24H26O13
HBA 13
HBD 6
MW 522.46
Rotatable Bonds 7
TPSA 197.74
LogP 0.08
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.38
Exact Mass 522.14
Number of Lipinski Rule Violations 3
# 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]
CPRiL: 55733
Structure

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

Level: 2

Mol. Weight: 522.46 g/mol

Structure

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

Level: 1

Mol. Weight: 522.46 g/mol

Structure

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

Level: 1

Mol. Weight: 522.46 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 522.46 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 522.46 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 522.46 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.62
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.280
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.9

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.950
Plasma Protein Binding
78.33
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
11.080
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.750
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.940
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.870
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
-812.650
Rat (Acute)
2.300
Rat (Chronic Oral)
4.250
Fathead Minnow
4.810
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
585.550
Hydration Free Energy
-3.080
Log(D) at pH=7.4
0.730
Log(P)
0.38
Log S
-4.76
Log(Vapor Pressure)
-10.85
Melting Point
205.08
pKa Acid
5.73
pKa Basic
3.55
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9479
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9276
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.9275
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9219
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.9192
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9176
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9164
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8968
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8931
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8898
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8887
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8883
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8856
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8855
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.8827
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8825
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8773
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8588
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8515
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8511
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8508
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8468
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8448
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8428
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8398
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.8323
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8294
Serine/threonine-protein kinase 10 O94804 STK10_HUMAN Homo sapiens 3 0.8244
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.8234
DNA topoisomerase 4 subunit B H7C794 PARE_ENTFA Enterococcus faecalis 3 0.8213
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8197
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 4 0.8186
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 4 0.8185
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8185
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8122
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.8106
Proliferating cell nuclear antigen P12004 PCNA_HUMAN Homo sapiens 3 0.8066
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.8056
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8043
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8016
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8015
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 4 0.8014
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.8012
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7989
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.7964
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7958
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.7940
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.7928
Adenylate cyclase 2 A0A2U2H3Y1 A0A384LKY8_YERPE Yersinia pestis 3 0.7927
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7875
Tau-tubulin kinase 1 Q5TCY1 TTBK1_HUMAN Homo sapiens 4 0.7870
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7863
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7855
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7833
Biphenyl-2,3-diol 1,2-dioxygenase P17297 BPHC_PSES1 Pseudomonas sp 3 0.7796
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7768
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7760
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7744
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7710
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7632
5-methylthioadenosine/S-adenosylhomocysteine deaminase Q7NZ90 Q7NZ90_CHRVO Chromobacterium violaceum 3 0.7630
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7610
Dihydroflavonol 4-reductase P51110 DFRA_VITVI Vitis vinifera 4 0.7597
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7580
FMN-dependent NAD(P)H:quinone oxidoreductase 1 Q9I5F3 AZOR1_PSEAE Pseudomonas aeruginosa 2 0.7548
Dihydroflavonol 4-reductase P51110 DFRA_VITVI Vitis vinifera 4 0.7540
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 3 0.7512
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 4 0.7495
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7468
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7466
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7447
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7444
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7442
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7433
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7432
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 2 0.7428
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7422
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7421
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7391
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7382
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7382
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7370
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7365
Cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase Q46381 BPHB_COMTE Comamonas testosteroni 3 0.7365
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7363
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7340
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7282
Cholinesterase P06276 CHLE_HUMAN Homo sapiens 3 0.7280
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7267
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7265
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7260
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7248
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7239
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7229
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7191
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7184
Beta-glucosidase 12 B8AVF0 BGL12_ORYSI Oryza sativa subsp. indica 3 0.7177
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7124
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 3 0.7122
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7110
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 4 0.7107
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7101
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7097
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 3 0.7096
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7084
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 5 0.7066
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7058
dTDP-4-dehydrorhamnose 3,5-epimerase A0A6L7H6N0 A0A1S0QLH9_BACAN Bacillus anthracis 3 0.7055
Dipeptidyl peptidase 4 P27487 DPP4_HUMAN Homo sapiens 3 0.7053
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7032
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7022
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7019
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7016
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 6 0.7013
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7011
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 4 0.7006

Download SDF