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(2S,3R,6S,8S,9R,12S,15S,21R,22S)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol

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 cd0c8fea-dd50-4a25-b5c7-67784cf66800
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (2S,3R,6S,8S,9R,12S,15S,21R,22S)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol
SMILES (Canonical) CC1(C=C2C(C(C3=C2C=C4C(=C3)C5=C(N4)C6(C(C5)CCC7(C6(CCC8C7=CC(C(O8)C(C)(C)O)O)C)O)C)O)C(O1)(C)C)C
SMILES (Isomeric) C[C@]12CC[C@H]3C(=C[C@H]([C@H](O3)C(C)(C)O)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC7=C(C=C6N5)C8=CC(OC([C@@H]8[C@H]7O)(C)C)(C)C)C)O
InChI InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3/t18-,26+,27-,28-,29-,31-,35+,36+,37+/m0/s1
InChI Key TVRIMSLYKUNOPS-FPZKTMLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H49NO6
Molecular Weight 603.80 g/mol
Exact Mass 603.35598828 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,6S,8S,9R,12S,15S,21R,22S)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.8051 80.51%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4169 41.69%
OATP2B1 inhibitior - 0.8530 85.30%
OATP1B1 inhibitior + 0.8420 84.20%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9716 97.16%
P-glycoprotein inhibitior + 0.7656 76.56%
P-glycoprotein substrate + 0.6852 68.52%
CYP3A4 substrate + 0.7219 72.19%
CYP2C9 substrate - 0.8204 82.04%
CYP2D6 substrate - 0.7499 74.99%
CYP3A4 inhibition - 0.8888 88.88%
CYP2C9 inhibition - 0.8898 88.98%
CYP2C19 inhibition - 0.8833 88.33%
CYP2D6 inhibition - 0.9130 91.30%
CYP1A2 inhibition + 0.7972 79.72%
CYP2C8 inhibition + 0.7705 77.05%
CYP inhibitory promiscuity - 0.5803 58.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5075 50.75%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9132 91.32%
Skin irritation - 0.7052 70.52%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis + 0.5076 50.76%
Human Ether-a-go-go-Related Gene inhibition - 0.4275 42.75%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8028 80.28%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5777 57.77%
Acute Oral Toxicity (c) III 0.5662 56.62%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.6235 62.35%
Glucocorticoid receptor binding + 0.7858 78.58%
Aromatase binding + 0.7206 72.06%
PPAR gamma + 0.7097 70.97%
Honey bee toxicity - 0.7729 77.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9640 96.40%

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 98.36% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.14% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.00% 96.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.89% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.73% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.68% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.53% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.40% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.37% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.74% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.13% 97.31%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 89.03% 80.96%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.83% 93.40%
CHEMBL1937 Q92769 Histone deacetylase 2 86.45% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.29% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 85.46% 97.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.01% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.85% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.39% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.58% 94.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.42% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.78% 92.62%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.64% 95.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.52% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.16% 86.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.94% 85.49%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.76% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.31% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 163187107
LOTUS LTS0026081
wikiData Q105265512