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(1S,2R,5S,6R,8S,9S,10S,12R,15S,16R,25S,27S,28S)-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol

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 7b2b7f9a-ae62-4a77-96ce-d03e600767cf
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,6R,8S,9S,10S,12R,15S,16R,25S,27S,28S)-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol
SMILES (Canonical) CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8C1=C(CC9=C)C=CC(=C17)N6)(C)C)C)O)C)O
SMILES (Isomeric) CC(=C)[C@H]1[C@@H]([C@H]2[C@]3(O2)[C@H](O1)CC[C@@]4([C@]3(CC[C@@H]5[C@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@H]8C1=C(CC9=C)C=CC(=C17)N6)(C)C)C)O)C)O
InChI InChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3/t19-,20+,21+,23-,25+,28+,29+,30+,32+,34+,35+,36+,37-/m1/s1
InChI Key CRPJNVUYZRFGAK-YIASUGAESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H45NO5
Molecular Weight 583.80 g/mol
Exact Mass 583.32977354 g/mol
Topological Polar Surface Area (TPSA) 87.20 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,5S,6R,8S,9S,10S,12R,15S,16R,25S,27S,28S)-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9784 97.84%
Caco-2 - 0.7922 79.22%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4143 41.43%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8306 83.06%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9388 93.88%
P-glycoprotein inhibitior + 0.6924 69.24%
P-glycoprotein substrate + 0.7149 71.49%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7511 75.11%
CYP3A4 inhibition - 0.7655 76.55%
CYP2C9 inhibition - 0.7803 78.03%
CYP2C19 inhibition - 0.7273 72.73%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition + 0.6284 62.84%
CYP2C8 inhibition + 0.7848 78.48%
CYP inhibitory promiscuity - 0.7197 71.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5265 52.65%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9207 92.07%
Skin irritation - 0.7317 73.17%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5471 54.71%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7946 79.46%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6296 62.96%
Acute Oral Toxicity (c) III 0.5313 53.13%
Estrogen receptor binding + 0.7556 75.56%
Androgen receptor binding + 0.7817 78.17%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7174 71.74%
Aromatase binding + 0.7206 72.06%
PPAR gamma + 0.6713 67.13%
Honey bee toxicity - 0.7126 71.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9836 98.36%

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 97.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.89% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.24% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.09% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.78% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.35% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.30% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.80% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.03% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.93% 89.00%
CHEMBL233 P35372 Mu opioid receptor 90.56% 97.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.46% 93.04%
CHEMBL4208 P20618 Proteasome component C5 89.32% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.89% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.46% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.77% 97.31%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.75% 85.94%
CHEMBL240 Q12809 HERG 85.50% 89.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.88% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.02% 96.39%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.80% 94.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.49% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.25% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.21% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163187907
LOTUS LTS0146339
wikiData Q104968665