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Furohyperforin

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 09bbbf67-ed2c-4e90-9f31-f151015db352
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILES (Canonical) CC(C)C(=O)C12C(=O)C(=C3C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC(O3)C(C)(C)O)CC=C(C)C
SMILES (Isomeric) CC(C)C(=O)[C@]12C(=O)C(=C3[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)C[C@H](O3)C(C)(C)O)CC=C(C)C
InChI InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27-,33+,34-,35-/m0/s1
InChI Key SUOQGZCCNGMYHT-WYSBIKLGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O5
Molecular Weight 552.80 g/mol
Exact Mass 552.38147475 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.64
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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(1S,3S,8R,9R,10S)-3-(2-Hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CHEMBL3581588
CHEBI:176023
DTXSID401319080
219793-20-1

2D Structure

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2D Structure of Furohyperforin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.5843 58.43%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7971 79.71%
OATP2B1 inhibitior - 0.8492 84.92%
OATP1B1 inhibitior + 0.8637 86.37%
OATP1B3 inhibitior + 0.8205 82.05%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.5654 56.54%
BSEP inhibitior + 0.8778 87.78%
P-glycoprotein inhibitior + 0.6128 61.28%
P-glycoprotein substrate + 0.5134 51.34%
CYP3A4 substrate + 0.6590 65.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.6606 66.06%
CYP2C9 inhibition - 0.7916 79.16%
CYP2C19 inhibition - 0.8791 87.91%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.7758 77.58%
CYP2C8 inhibition - 0.6560 65.60%
CYP inhibitory promiscuity - 0.8675 86.75%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5654 56.54%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8878 88.78%
Skin irritation + 0.5486 54.86%
Skin corrosion - 0.9111 91.11%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6983 69.83%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.7775 77.75%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4750 47.50%
Acute Oral Toxicity (c) III 0.4793 47.93%
Estrogen receptor binding + 0.7506 75.06%
Androgen receptor binding + 0.6593 65.93%
Thyroid receptor binding + 0.6655 66.55%
Glucocorticoid receptor binding + 0.7670 76.70%
Aromatase binding + 0.7076 70.76%
PPAR gamma + 0.7199 71.99%
Honey bee toxicity - 0.8041 80.41%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9920 99.20%

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 98.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.42% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.62% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 95.19% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.52% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 92.65% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.88% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 91.86% 95.71%
CHEMBL2581 P07339 Cathepsin D 90.44% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.93% 90.08%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.50% 83.57%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.06% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.24% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.78% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.64% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 84.34% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.28% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.22% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 83.36% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.26% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.24% 89.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.21% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.20% 98.75%

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.
Hypericum henryi
Hypericum perforatum

Cross-Links

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PubChem 11800844
NPASS NPC203388
LOTUS LTS0028989
wikiData Q105261218