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Dehydrobotrydienol

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 8255e4e5-ef08-4f0c-8132-afae33ca0305
Taxonomy Benzenoids > Indanes
IUPAC Name [(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methanol
SMILES (Canonical) CC1=C(C2=C(C=C1)C(CC2(C)CO)(C)C)CO
SMILES (Isomeric) CC1=C(C2=C(C=C1)C(C[C@]2(C)CO)(C)C)CO
InChI InChI=1S/C15H22O2/c1-10-5-6-12-13(11(10)7-16)15(4,9-17)8-14(12,2)3/h5-6,16-17H,7-9H2,1-4H3/t15-/m1/s1
InChI Key UQQKKLVKVVJDEX-OAHLLOKOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H22O2
Molecular Weight 234.33 g/mol
Exact Mass 234.161979940 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL480575
AKOS040735191
258857-20-4

2D Structure

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2D Structure of Dehydrobotrydienol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 + 0.8442 84.42%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.5759 57.59%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.8752 87.52%
OATP1B3 inhibitior + 0.8640 86.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7602 76.02%
P-glycoprotein inhibitior - 0.9565 95.65%
P-glycoprotein substrate - 0.7485 74.85%
CYP3A4 substrate - 0.5583 55.83%
CYP2C9 substrate - 0.6220 62.20%
CYP2D6 substrate + 0.3781 37.81%
CYP3A4 inhibition - 0.8513 85.13%
CYP2C9 inhibition - 0.8715 87.15%
CYP2C19 inhibition - 0.7043 70.43%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.5145 51.45%
CYP2C8 inhibition - 0.8741 87.41%
CYP inhibitory promiscuity - 0.7743 77.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7113 71.13%
Carcinogenicity (trinary) Non-required 0.6551 65.51%
Eye corrosion - 0.9408 94.08%
Eye irritation + 0.8772 87.72%
Skin irritation - 0.7977 79.77%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5574 55.74%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.6141 61.41%
skin sensitisation - 0.5285 52.85%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7933 79.33%
Acute Oral Toxicity (c) III 0.6160 61.60%
Estrogen receptor binding - 0.7175 71.75%
Androgen receptor binding - 0.5313 53.13%
Thyroid receptor binding - 0.5101 51.01%
Glucocorticoid receptor binding - 0.7220 72.20%
Aromatase binding - 0.8133 81.33%
PPAR gamma - 0.7024 70.24%
Honey bee toxicity - 0.9720 97.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9790 97.90%

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 90.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.52% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 88.11% 89.63%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.39% 90.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.72% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.56% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.14% 95.56%

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 10728408
LOTUS LTS0243808
wikiData Q77376685