Isohyenanchin

Details

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Internal ID e3885fe3-316f-4096-8903-d593f3771b82
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (1S,2R,3S,5R,6R,7R,8S,9R,12S)-2,8-dihydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
SMILES (Canonical) CC12C(C3C(C(C1(C4C(C25CO5)O4)O)C(=O)O3)C(C)(C)O)O
SMILES (Isomeric) C[C@@]12[C@@H]([C@H]3[C@H]([C@@H]([C@@]1([C@@H]4[C@H]([C@]25CO5)O4)O)C(=O)O3)C(C)(C)O)O
InChI InChI=1S/C15H20O7/c1-12(2,18)5-6-11(17)21-7(5)8(16)13(3)14(4-20-14)9-10(22-9)15(6,13)19/h5-10,16,18-19H,4H2,1-3H3/t5-,6+,7+,8+,9+,10-,13-,14+,15-/m0/s1
InChI Key IZLYIEOSKVYJIP-XIWURNNGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H20O7
Molecular Weight 312.31 g/mol
Exact Mass 312.12090297 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -1.42
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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19417-00-6
(1aS,7S,7aR,8S)-1a,1b,5,6,6a,7a-Hexahydro-1balpha,6beta-dihydroxy-6aalpha-methyl-8-(1-methyl-1-hydroxyethyl)spi
(1S,2R,3S,5R,6R,7R,8S,9R,12S)-2,8-dihydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
(1aS,1bR,2S,2'R,5R,6S,6aR,7aR,8S)-Hexahydro-1b,6-dihydroxy-8-(1-hydroxy-1-methylethyl)-6a-methylspiro[2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2H)-one; Hydroxycoriatin
AKOS040761891

2D Structure

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2D Structure of Isohyenanchin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8499 84.99%
Caco-2 - 0.7587 75.87%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6157 61.57%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.9227 92.27%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9133 91.33%
P-glycoprotein inhibitior - 0.8259 82.59%
P-glycoprotein substrate - 0.6900 69.00%
CYP3A4 substrate + 0.5962 59.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8537 85.37%
CYP3A4 inhibition - 0.8732 87.32%
CYP2C9 inhibition - 0.8586 85.86%
CYP2C19 inhibition - 0.8334 83.34%
CYP2D6 inhibition - 0.9039 90.39%
CYP1A2 inhibition - 0.8353 83.53%
CYP2C8 inhibition - 0.9269 92.69%
CYP inhibitory promiscuity - 0.8299 82.99%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6349 63.49%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9730 97.30%
Skin irritation - 0.7079 70.79%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition - 0.7878 78.78%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.7032 70.32%
skin sensitisation - 0.8127 81.27%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.8507 85.07%
Acute Oral Toxicity (c) III 0.3747 37.47%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.6217 62.17%
Thyroid receptor binding + 0.6074 60.74%
Glucocorticoid receptor binding - 0.5863 58.63%
Aromatase binding - 0.5406 54.06%
PPAR gamma + 0.6487 64.87%
Honey bee toxicity - 0.8615 86.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8159 81.59%

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
CHEMBL4040 P28482 MAP kinase ERK2 94.12% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.53% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.54% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.20% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.17% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.46% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.36% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.13% 89.34%
CHEMBL2581 P07339 Cathepsin D 86.05% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.01% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.07% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.57% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.44% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.00% 90.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.47% 96.77%

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.
Picrodendron baccatum

Cross-Links

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PubChem 12310692
LOTUS LTS0105161
wikiData Q105123302