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6,7-Epoxy-4(15)-hirsutene-1,5-diol

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 351bcc48-57af-441d-99e3-d3312f0d60e8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S,3R,6R,7R,8R,10R,11R)-5,5,8-trimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-6,10-diol
SMILES (Canonical) CC1(CC2CC34C(O3)C(C(=C)C4(C2C1O)C)O)C
SMILES (Isomeric) C[C@]12[C@H]3[C@@H](C[C@@]14[C@H](O4)[C@@H](C2=C)O)CC([C@@H]3O)(C)C
InChI InChI=1S/C15H22O3/c1-7-10(16)12-15(18-12)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-12,16-17H,1,5-6H2,2-4H3/t8-,9+,10-,11-,12-,14+,15-/m1/s1
InChI Key QWVCSXCJPOOQML-GVDGIJOSSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O3
Molecular Weight 250.33 g/mol
Exact Mass 250.15689456 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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hypnophilin 1
CHEMBL465757
CHEBI:202733
(1S,3R,6R,7R,8R,10R,11R)-5,5,8-trimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-6,10-diol

2D Structure

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2D Structure of 6,7-Epoxy-4(15)-hirsutene-1,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9804 98.04%
Caco-2 - 0.5696 56.96%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.4870 48.70%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.9093 90.93%
OATP1B3 inhibitior + 0.9473 94.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9452 94.52%
P-glycoprotein inhibitior - 0.9402 94.02%
P-glycoprotein substrate - 0.7957 79.57%
CYP3A4 substrate + 0.5179 51.79%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.7286 72.86%
CYP3A4 inhibition - 0.7675 76.75%
CYP2C9 inhibition - 0.7281 72.81%
CYP2C19 inhibition - 0.6406 64.06%
CYP2D6 inhibition - 0.9024 90.24%
CYP1A2 inhibition - 0.6052 60.52%
CYP2C8 inhibition - 0.7881 78.81%
CYP inhibitory promiscuity - 0.7242 72.42%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5650 56.50%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.6420 64.20%
Skin irritation - 0.5865 58.65%
Skin corrosion - 0.8786 87.86%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition - 0.7241 72.41%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5534 55.34%
skin sensitisation - 0.5972 59.72%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7721 77.21%
Acute Oral Toxicity (c) III 0.4827 48.27%
Estrogen receptor binding + 0.5980 59.80%
Androgen receptor binding + 0.5888 58.88%
Thyroid receptor binding + 0.5208 52.08%
Glucocorticoid receptor binding + 0.5642 56.42%
Aromatase binding - 0.5310 53.10%
PPAR gamma - 0.5616 56.16%
Honey bee toxicity - 0.8465 84.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8935 89.35%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.16% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.83% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.50% 100.00%

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 44593488
LOTUS LTS0190519
wikiData Q77373206