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(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-14-[2-(hydroxymethyl)prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-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 1a3bfd65-887f-48e1-8e77-4ba418317d7e
Taxonomy Phenylpropanoids and polyketides > Brevetoxins and derivatives
IUPAC Name (1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-14-[2-(hydroxymethyl)prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
InChI Key BKMHDYJRAAJTAD-RXUQWMQDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H72O14
Molecular Weight 897.10 g/mol
Exact Mass 896.49220697 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.27
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-14-[2-(hydroxymethyl)prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9295 92.95%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7283 72.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.8718 87.18%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6128 61.28%
BSEP inhibitior + 0.9549 95.49%
P-glycoprotein inhibitior + 0.7553 75.53%
P-glycoprotein substrate + 0.7958 79.58%
CYP3A4 substrate + 0.7382 73.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.7591 75.91%
CYP2C9 inhibition - 0.8755 87.55%
CYP2C19 inhibition - 0.8694 86.94%
CYP2D6 inhibition - 0.9585 95.85%
CYP1A2 inhibition - 0.7972 79.72%
CYP2C8 inhibition + 0.7646 76.46%
CYP inhibitory promiscuity - 0.9654 96.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6314 63.14%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9075 90.75%
Skin irritation + 0.5705 57.05%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8182 81.82%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.5174 51.74%
skin sensitisation - 0.8834 88.34%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6729 67.29%
Acute Oral Toxicity (c) III 0.5920 59.20%
Estrogen receptor binding + 0.8072 80.72%
Androgen receptor binding + 0.7589 75.89%
Thyroid receptor binding + 0.5392 53.92%
Glucocorticoid receptor binding + 0.7384 73.84%
Aromatase binding + 0.6837 68.37%
PPAR gamma + 0.7898 78.98%
Honey bee toxicity - 0.7233 72.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9662 96.62%

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 95.49% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.24% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.34% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.68% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.05% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.94% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.85% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.38% 95.89%
CHEMBL1871 P10275 Androgen Receptor 90.06% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.56% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.69% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.09% 82.38%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.08% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 86.07% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.21% 91.07%
CHEMBL4208 P20618 Proteasome component C5 84.12% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.89% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.53% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.26% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.61% 93.04%

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 124918218
LOTUS LTS0080838
wikiData Q104937689