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Specioritchine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5fd8a2d5-d5df-4826-8c67-9cdedd92b8fc
Taxonomy Hydrocarbon derivatives > Tropones
IUPAC Name (7S)-3-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILES (Canonical) CN(CC1=CC=CC=C1O)C2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)OC)OC)OC)O
SMILES (Isomeric) CN(CC1=CC=CC=C1O)[C@H]2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)OC)OC)OC)O
InChI InChI=1S/C27H29NO6/c1-28(15-17-7-5-6-8-21(17)29)20-11-9-16-13-23(31)26(33-3)27(34-4)25(16)18-10-12-24(32-2)22(30)14-19(18)20/h5-8,10,12-14,20,29,31H,9,11,15H2,1-4H3/t20-/m0/s1
InChI Key BCLNSCANEYUCEO-FQEVSTJZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H29NO6
Molecular Weight 463.50 g/mol
Exact Mass 463.19948764 g/mol
Topological Polar Surface Area (TPSA) 88.50 Ų
XlogP 2.60
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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111509-12-7
(-)-Specioritchine
DTXSID30149678
Benzo(a)heptalen-9(5H)-one, 6,7-dihydro-3-hydroxy-7-(((2-hydroxyphenyl)methyl)methylamino)-1,2,10-trimethoxy-, (7S)-
Benzo(a)heptalen-9(5H)-one, 6,7-dihydro-3-hydroxy-7-(((2-hydroxyphenyl)methyl)methylamino)-1,2,10-trimethoxy-, (S)-

2D Structure

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2D Structure of Specioritchine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8980 89.80%
Caco-2 + 0.5717 57.17%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6569 65.69%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.8908 89.08%
OATP1B3 inhibitior + 0.9096 90.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9667 96.67%
P-glycoprotein inhibitior + 0.8608 86.08%
P-glycoprotein substrate + 0.8127 81.27%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate + 0.5607 56.07%
CYP3A4 inhibition - 0.6154 61.54%
CYP2C9 inhibition - 0.7525 75.25%
CYP2C19 inhibition - 0.8465 84.65%
CYP2D6 inhibition - 0.6431 64.31%
CYP1A2 inhibition - 0.5377 53.77%
CYP2C8 inhibition + 0.7530 75.30%
CYP inhibitory promiscuity - 0.8762 87.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6637 66.37%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6721 67.21%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5801 58.01%
skin sensitisation - 0.8798 87.98%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5883 58.83%
Acute Oral Toxicity (c) III 0.6184 61.84%
Estrogen receptor binding + 0.8249 82.49%
Androgen receptor binding + 0.7975 79.75%
Thyroid receptor binding + 0.5896 58.96%
Glucocorticoid receptor binding + 0.8487 84.87%
Aromatase binding + 0.5516 55.16%
PPAR gamma + 0.7207 72.07%
Honey bee toxicity - 0.8423 84.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9888 98.88%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.14% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.72% 95.56%
CHEMBL2535 P11166 Glucose transporter 91.94% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.90% 99.17%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.78% 91.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.14% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.82% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.42% 92.62%
CHEMBL217 P14416 Dopamine D2 receptor 88.27% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.10% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.51% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.15% 96.95%
CHEMBL1937 Q92769 Histone deacetylase 2 85.68% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.08% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.88% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 83.78% 92.98%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.61% 90.71%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.63% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.60% 96.67%
CHEMBL1255126 O15151 Protein Mdm4 82.14% 90.20%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.90% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.30% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.94% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.62% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Colchicum ritchiei

Cross-Links

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PubChem 183313
LOTUS LTS0243685
wikiData Q83015535