CID 74030058

Details

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Internal ID d735257f-0543-4fa3-8d09-4b22b8f7503d
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 22,28-diethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
SMILES (Canonical) CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)CC)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
SMILES (Isomeric) CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)CC)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI InChI=1S/C46H74O12/c1-12-33-18-16-14-15-17-26(4)43(53)45(11,55)44(54)32(10)41(52)31(9)40(51)30(8)39(50)25(3)19-22-38(49)56-42-29(7)35(21-20-33)57-46(34(42)13-2)37(48)23-27(5)36(58-46)24-28(6)47/h14-16,18-19,22,25-36,39,41-43,47,50,52-53,55H,12-13,17,20-21,23-24H2,1-11H3
InChI Key VVNFPMGPKYNROA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H74O12
Molecular Weight 819.10 g/mol
Exact Mass 818.51802779 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 74030058

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8151 81.51%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7591 75.91%
OATP2B1 inhibitior - 0.8646 86.46%
OATP1B1 inhibitior - 0.4398 43.98%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9618 96.18%
P-glycoprotein inhibitior + 0.7707 77.07%
P-glycoprotein substrate + 0.7699 76.99%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition - 0.5279 52.79%
CYP2C9 inhibition - 0.9505 95.05%
CYP2C19 inhibition - 0.8849 88.49%
CYP2D6 inhibition - 0.9660 96.60%
CYP1A2 inhibition - 0.9275 92.75%
CYP2C8 inhibition + 0.7194 71.94%
CYP inhibitory promiscuity - 0.9906 99.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6528 65.28%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9120 91.20%
Skin irritation + 0.5181 51.81%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6868 68.68%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6824 68.24%
skin sensitisation - 0.8800 88.00%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4915 49.15%
Acute Oral Toxicity (c) III 0.3631 36.31%
Estrogen receptor binding + 0.7832 78.32%
Androgen receptor binding + 0.7351 73.51%
Thyroid receptor binding + 0.5833 58.33%
Glucocorticoid receptor binding + 0.7515 75.15%
Aromatase binding + 0.5332 53.32%
PPAR gamma + 0.7815 78.15%
Honey bee toxicity - 0.6109 61.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9771 97.71%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.21% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.17% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.98% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 93.86% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.55% 96.77%
CHEMBL230 P35354 Cyclooxygenase-2 90.12% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.68% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.84% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.79% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.62% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.15% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.97% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.18% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.78% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.44% 90.71%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.19% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.60% 92.62%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.21% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 81.92% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.73% 95.89%

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.
Urospermum picroides

Cross-Links

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PubChem 74030058
LOTUS LTS0005003
wikiData Q105022946