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12-Hydroxydehydrobotrydienol

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 efb1ea35-125f-460c-988b-fa4b68281d35
Taxonomy Benzenoids > Indanes
IUPAC Name [(1R,3S)-1,3-bis(hydroxymethyl)-1,3,5-trimethyl-2H-inden-4-yl]methanol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H22O3/c1-10-4-5-12-13(11(10)6-16)15(3,9-18)7-14(12,2)8-17/h4-5,16-18H,6-9H2,1-3H3/t14-,15+/m0/s1
InChI Key YPJRKTIWVUVMDI-LSDHHAIUSA-N
Popularity 5 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) 60.70 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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CHEMBL477706

2D Structure

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2D Structure of 12-Hydroxydehydrobotrydienol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 + 0.8617 86.17%
Blood Brain Barrier + 0.7135 71.35%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.5412 54.12%
OATP2B1 inhibitior - 0.8517 85.17%
OATP1B1 inhibitior + 0.9117 91.17%
OATP1B3 inhibitior + 0.9048 90.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6916 69.16%
P-glycoprotein inhibitior - 0.9616 96.16%
P-glycoprotein substrate - 0.7786 77.86%
CYP3A4 substrate - 0.5659 56.59%
CYP2C9 substrate - 0.6220 62.20%
CYP2D6 substrate + 0.3781 37.81%
CYP3A4 inhibition - 0.7991 79.91%
CYP2C9 inhibition - 0.8428 84.28%
CYP2C19 inhibition - 0.7407 74.07%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.6124 61.24%
CYP2C8 inhibition - 0.8998 89.98%
CYP inhibitory promiscuity - 0.7910 79.10%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6913 69.13%
Carcinogenicity (trinary) Non-required 0.6253 62.53%
Eye corrosion - 0.9607 96.07%
Eye irritation + 0.6863 68.63%
Skin irritation - 0.8349 83.49%
Skin corrosion - 0.9695 96.95%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5985 59.85%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5451 54.51%
skin sensitisation - 0.6676 66.76%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7760 77.60%
Acute Oral Toxicity (c) III 0.5788 57.88%
Estrogen receptor binding - 0.7331 73.31%
Androgen receptor binding + 0.5965 59.65%
Thyroid receptor binding + 0.5261 52.61%
Glucocorticoid receptor binding - 0.7398 73.98%
Aromatase binding - 0.7169 71.69%
PPAR gamma - 0.6531 65.31%
Honey bee toxicity - 0.9748 97.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9799 97.99%

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 91.16% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.86% 90.24%
CHEMBL2581 P07339 Cathepsin D 88.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.59% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.98% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.63% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.39% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 80.36% 97.79%

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 10610690
LOTUS LTS0274584
wikiData Q105351707