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Forbesione

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 e7cbdbae-6ba9-4d79-aec4-d6dd7e19108e
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILES (Canonical) CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C[C@H]4CC5[C@]3(O2)[C@@](C4=O)(OC5(C)C)CC=C(C)C)C
InChI InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21?,27+,28-/m0/s1
InChI Key LWIGRTRTVVPXOZ-PROFRHMCSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O6
Molecular Weight 464.50 g/mol
Exact Mass 464.21988874 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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dihydroxy-dimethyl-bis(3-methylbut-2-enyl)[?]dione
(15S,1R,2R,13R)-5,15-Bis(3-methylbut-2-enyl)-6,8-dihydroxy-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.0<2,11>.0<2,15>.0<4,9>]octadeca-4(9),5,7,11-tetraene-10,14-dione
(2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

2D Structure

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2D Structure of Forbesione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 - 0.5431 54.31%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7131 71.31%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8017 80.17%
OATP1B3 inhibitior + 0.8588 85.88%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9751 97.51%
P-glycoprotein inhibitior + 0.6938 69.38%
P-glycoprotein substrate - 0.5763 57.63%
CYP3A4 substrate + 0.6490 64.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8338 83.38%
CYP3A4 inhibition - 0.8232 82.32%
CYP2C9 inhibition + 0.5921 59.21%
CYP2C19 inhibition - 0.6074 60.74%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition - 0.5671 56.71%
CYP2C8 inhibition + 0.6016 60.16%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5623 56.23%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.7806 78.06%
Skin irritation - 0.6777 67.77%
Skin corrosion - 0.9058 90.58%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6424 64.24%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6031 60.31%
skin sensitisation - 0.7293 72.93%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6083 60.83%
Acute Oral Toxicity (c) III 0.3899 38.99%
Estrogen receptor binding + 0.8681 86.81%
Androgen receptor binding + 0.7690 76.90%
Thyroid receptor binding + 0.6223 62.23%
Glucocorticoid receptor binding + 0.8068 80.68%
Aromatase binding + 0.7538 75.38%
PPAR gamma + 0.7991 79.91%
Honey bee toxicity - 0.6868 68.68%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9880 98.80%

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 99.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.11% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.63% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 93.76% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.71% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.56% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.99% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 89.40% 91.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.25% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.04% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.01% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 85.70% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.87% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.55% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.46% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.34% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.22% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.74% 86.92%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.55% 97.21%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.36% 95.69%

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.
Garcinia gaudichaudii
Garcinia hanburyi

Cross-Links

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PubChem 16078254
NPASS NPC138432
LOTUS LTS0112840
wikiData Q105158321