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Calcitetrol

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 a3f86446-36e3-4609-872d-72644515481a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Vitamin D and derivatives
IUPAC Name trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
InChI Key WFZKUWGUJVKMHC-UKBUZQLGSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O4
Molecular Weight 432.60 g/mol
Exact Mass 432.32395988 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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56142-94-0
(24R)-24-Hydroxycalcitriol
1alpha,24R,25-trihydroxyvitamin D3
1alpha,24R,25-trihydroxycholecalciferol
Ro 21-7729
1-alpha,24(R),25-Trihydroxyvitamin D3
1alpha,24R,25(OH)3D3
(24R)-1(ALPHA),24,25-TRIHYDROXYVITAMIN D3*
CHEBI:47799
(1-alpha,3-beta,5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Calcitetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9732 97.32%
Caco-2 - 0.5242 52.42%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.4932 49.32%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8082 80.82%
OATP1B3 inhibitior + 0.8556 85.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6691 66.91%
P-glycoprotein inhibitior - 0.6095 60.95%
P-glycoprotein substrate - 0.5238 52.38%
CYP3A4 substrate + 0.6220 62.20%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.7876 78.76%
CYP3A4 inhibition - 0.8538 85.38%
CYP2C9 inhibition - 0.8304 83.04%
CYP2C19 inhibition - 0.7307 73.07%
CYP2D6 inhibition - 0.9446 94.46%
CYP1A2 inhibition - 0.8908 89.08%
CYP2C8 inhibition - 0.6250 62.50%
CYP inhibitory promiscuity - 0.8609 86.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7056 70.56%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9656 96.56%
Skin irritation + 0.5569 55.69%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8485 84.85%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6947 69.47%
skin sensitisation - 0.7244 72.44%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8643 86.43%
Acute Oral Toxicity (c) I 0.7612 76.12%
Estrogen receptor binding + 0.8721 87.21%
Androgen receptor binding + 0.8592 85.92%
Thyroid receptor binding + 0.7660 76.60%
Glucocorticoid receptor binding + 0.6370 63.70%
Aromatase binding + 0.5447 54.47%
PPAR gamma + 0.6000 60.00%
Honey bee toxicity - 0.7576 75.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9930 99.30%

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
CHEMBL1977 P11473 Vitamin D receptor 99.93% 99.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.47% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.74% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.42% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 93.27% 98.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.06% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.16% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.28% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.69% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 89.40% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.38% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.02% 95.58%
CHEMBL238 Q01959 Dopamine transporter 88.71% 95.88%
CHEMBL233 P35372 Mu opioid receptor 88.33% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.24% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.62% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.52% 92.88%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.35% 94.78%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.80% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 86.29% 97.05%
CHEMBL299 P17252 Protein kinase C alpha 85.51% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.18% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.92% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.22% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.08% 93.04%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.53% 89.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.55% 91.07%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.21% 97.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.80% 95.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.51% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.18% 97.14%

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 6446280
LOTUS LTS0234312
wikiData Q27120799