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(8Z,22Z)-3,15,16,17,18,20,21-heptahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one

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 37ff15b6-bac9-4e16-865b-34de36e478fc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (8Z,22Z)-3,15,16,17,18,20,21-heptahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
SMILES (Canonical) CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)C=CCCCCCC(C(C(C(C(C(C(C=CC(=O)O3)(C)O)O)C)O)O)O)(C)O)O)C)O
SMILES (Isomeric) CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)/C=C\CCCCCC(C(C(C(C(C(C(/C=C\C(=O)O3)(C)O)O)C)O)O)O)(C)O)O)C)O
InChI InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12-,20-17-
InChI Key ZACXIZMUUXGJHL-RQDOHCPJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H70O13
Molecular Weight 771.00 g/mol
Exact Mass 770.48164228 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8Z,22Z)-3,15,16,17,18,20,21-heptahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8557 85.57%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7058 70.58%
OATP2B1 inhibitior - 0.8653 86.53%
OATP1B1 inhibitior + 0.8200 82.00%
OATP1B3 inhibitior - 0.2265 22.65%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8285 82.85%
P-glycoprotein inhibitior + 0.7507 75.07%
P-glycoprotein substrate + 0.6913 69.13%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.5932 59.32%
CYP2C9 inhibition - 0.8909 89.09%
CYP2C19 inhibition - 0.8437 84.37%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9243 92.43%
CYP2C8 inhibition + 0.6748 67.48%
CYP inhibitory promiscuity - 0.9502 95.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5995 59.95%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9112 91.12%
Skin irritation + 0.5129 51.29%
Skin corrosion - 0.9068 90.68%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7272 72.72%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5183 51.83%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7005 70.05%
Acute Oral Toxicity (c) I 0.4898 48.98%
Estrogen receptor binding + 0.7453 74.53%
Androgen receptor binding + 0.7019 70.19%
Thyroid receptor binding + 0.5193 51.93%
Glucocorticoid receptor binding + 0.7275 72.75%
Aromatase binding + 0.5876 58.76%
PPAR gamma + 0.7089 70.89%
Honey bee toxicity - 0.7911 79.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6332 63.32%
Fish aquatic toxicity + 0.9777 97.77%

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 98.70% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 96.48% 89.63%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.01% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.75% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.39% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.17% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.90% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.75% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.84% 92.88%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.82% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.61% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.57% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.86% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.68% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.00% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.97% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.95% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.39% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.26% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.11% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.45% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.19% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.84% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.34% 98.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.23% 93.04%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.21% 92.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102506483
LOTUS LTS0096680
wikiData Q105369769