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Hanburin

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 c667d8e3-3930-4732-b4ba-0f4ec4cc606d
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (2R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-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(=CCCC(=CCC12CC3C(OC(C1=O)(C34C(=C2)C(=O)C5=C(C=C(C(=C5O4)CC=C(C)C)O)O)CC=C(C)C)(C)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/C[C@@]12CC3[C@@]4(C(=C1)C(=O)C5=C(C=C(C(=C5O4)CC=C(C)C)O)O)[C@@](C2=O)(OC3(C)C)CC=C(C)C)/C)C
InChI InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-36-20-27-32(41)31-29(40)19-28(39)26(14-13-23(3)4)33(31)43-38(27)30(21-36)35(8,9)44-37(38,34(36)42)18-15-24(5)6/h11,13,15-16,19-20,30,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t30?,36-,37+,38-/m0/s1
InChI Key SPHNBQIELPKWPF-CCZIUNBSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H48O6
Molecular Weight 600.80 g/mol
Exact Mass 600.34508925 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 9.00
Atomic LogP (AlogP) 8.42
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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13-((2E)-3,7-Dimethylocta-2,6-dienyl)(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

2D Structure

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2D Structure of Hanburin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 - 0.7687 76.87%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7796 77.96%
OATP2B1 inhibitior - 0.8533 85.33%
OATP1B1 inhibitior + 0.7998 79.98%
OATP1B3 inhibitior - 0.2132 21.32%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6064 60.64%
BSEP inhibitior + 0.9913 99.13%
P-glycoprotein inhibitior + 0.8320 83.20%
P-glycoprotein substrate + 0.5134 51.34%
CYP3A4 substrate + 0.6796 67.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8245 82.45%
CYP3A4 inhibition - 0.7104 71.04%
CYP2C9 inhibition - 0.6081 60.81%
CYP2C19 inhibition - 0.7690 76.90%
CYP2D6 inhibition - 0.8998 89.98%
CYP1A2 inhibition - 0.5093 50.93%
CYP2C8 inhibition + 0.6419 64.19%
CYP inhibitory promiscuity - 0.6794 67.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8825 88.25%
Skin irritation - 0.6524 65.24%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4638 46.38%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6531 65.31%
skin sensitisation - 0.8050 80.50%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5936 59.36%
Acute Oral Toxicity (c) III 0.3657 36.57%
Estrogen receptor binding + 0.7983 79.83%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.6544 65.44%
Glucocorticoid receptor binding + 0.8190 81.90%
Aromatase binding + 0.7873 78.73%
PPAR gamma + 0.7147 71.47%
Honey bee toxicity - 0.7188 71.88%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9960 99.60%

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 99.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.61% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 94.93% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.67% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.86% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.63% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.39% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.07% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.51% 95.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.49% 91.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.70% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.77% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.87% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.19% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.18% 99.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.32% 92.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.48% 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.
Garcinia hanburyi

Cross-Links

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PubChem 16078253
LOTUS LTS0032838
wikiData Q105257416