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deoxyuvidin B

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 809b0670-efa2-430f-9a7e-54dea1c0fb4a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (4S,4aR,7S,8aR)-7-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILES (Canonical) CC1=CC(=O)C2C(C(CCC2(C1CO)C)O)(C)C
SMILES (Isomeric) CC1=CC(=O)[C@@H]2[C@@]([C@H]1CO)(CC[C@@H](C2(C)C)O)C
InChI InChI=1S/C15H24O3/c1-9-7-11(17)13-14(2,3)12(18)5-6-15(13,4)10(9)8-16/h7,10,12-13,16,18H,5-6,8H2,1-4H3/t10-,12-,13-,15+/m0/s1
InChI Key VVTJHIHLGAFNHR-GZCFXPHUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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deoxyuvidin B
CHEMBL1081679
DTXSID00996151
1(4H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-7-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-, (4S-(4alpha,4aalpha,7alpha,8abeta))-
(4S,4aR,7S,8aR)-7-Hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one
7-Hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one

2D Structure

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2D Structure of deoxyuvidin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 + 0.7139 71.39%
Blood Brain Barrier + 0.5635 56.35%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.8307 83.07%
OATP2B1 inhibitior - 0.8497 84.97%
OATP1B1 inhibitior + 0.9029 90.29%
OATP1B3 inhibitior + 0.9585 95.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6510 65.10%
BSEP inhibitior - 0.8732 87.32%
P-glycoprotein inhibitior - 0.9632 96.32%
P-glycoprotein substrate - 0.8910 89.10%
CYP3A4 substrate + 0.6069 60.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.6318 63.18%
CYP2C9 inhibition - 0.8208 82.08%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.8919 89.19%
CYP2C8 inhibition - 0.9292 92.92%
CYP inhibitory promiscuity - 0.7797 77.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6500 65.00%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.8035 80.35%
Skin irritation - 0.6205 62.05%
Skin corrosion - 0.9758 97.58%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5219 52.19%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5161 51.61%
skin sensitisation - 0.6476 64.76%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5894 58.94%
Acute Oral Toxicity (c) III 0.8033 80.33%
Estrogen receptor binding - 0.6417 64.17%
Androgen receptor binding - 0.6264 62.64%
Thyroid receptor binding + 0.5332 53.32%
Glucocorticoid receptor binding - 0.5769 57.69%
Aromatase binding - 0.8199 81.99%
PPAR gamma - 0.7407 74.07%
Honey bee toxicity - 0.9226 92.26%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9817 98.17%

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
CHEMBL2581 P07339 Cathepsin D 91.65% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.19% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.09% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 88.25% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.74% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.64% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.63% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 83.53% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.41% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.34% 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.
There are no matching plants.

Cross-Links

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PubChem 156510
LOTUS LTS0143041
wikiData Q82987821