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Tetradecamethylcycloheptasiloxane

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 50fd6ee8-dca1-4134-a0aa-1c4dd0a8c624
Taxonomy Organometallic compounds > Organometalloid compounds > Organosilicon compounds > Organoheterosilanes
IUPAC Name 2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-1,3,5,7,9,11,13-heptaoxa-2,4,6,8,10,12,14-heptasilacyclotetradecane
SMILES (Canonical) C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C
SMILES (Isomeric) C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C
InChI InChI=1S/C14H42O7Si7/c1-22(2)15-23(3,4)17-25(7,8)19-27(11,12)21-28(13,14)20-26(9,10)18-24(5,6)16-22/h1-14H3
InChI Key GSANOGQCVHBHIF-UHFFFAOYSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C14H42O7Si7
Molecular Weight 519.07 g/mol
Exact Mass 518.13153942 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 0.00
Atomic LogP (AlogP) 5.03
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Cyclomethicone 7
Cycloheptasiloxane, tetradecamethyl-
2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-1,3,5,7,9,11,13-heptaoxa-2,4,6,8,10,12,14-heptasilacyclotetradecane
UNII-KCK5L8VU47
KCK5L8VU47
EINECS 203-496-9
Tetradecamethylcyclotetradecaneheptasiloxane
DTXSID8059348
CHEBI:87988
J182.220I
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Tetradecamethylcycloheptasiloxane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8800 88.00%
Caco-2 + 0.5527 55.27%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Lysosomes 0.4556 45.56%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.9701 97.01%
OATP1B3 inhibitior + 0.9563 95.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9103 91.03%
P-glycoprotein inhibitior - 0.9150 91.50%
P-glycoprotein substrate - 0.9900 99.00%
CYP3A4 substrate - 0.7774 77.74%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.7930 79.30%
CYP3A4 inhibition - 0.9161 91.61%
CYP2C9 inhibition - 0.8823 88.23%
CYP2C19 inhibition - 0.8368 83.68%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.7769 77.69%
CYP2C8 inhibition - 0.9901 99.01%
CYP inhibitory promiscuity - 0.9573 95.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5650 56.50%
Eye corrosion + 0.6961 69.61%
Eye irritation + 0.9863 98.63%
Skin irritation - 0.9122 91.22%
Skin corrosion - 0.9723 97.23%
Ames mutagenesis - 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6649 66.49%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.9052 90.52%
skin sensitisation - 0.7816 78.16%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity - 0.6778 67.78%
Mitochondrial toxicity - 0.5622 56.22%
Nephrotoxicity + 0.7915 79.15%
Acute Oral Toxicity (c) II 0.4178 41.78%
Estrogen receptor binding - 0.8528 85.28%
Androgen receptor binding - 0.8984 89.84%
Thyroid receptor binding - 0.6507 65.07%
Glucocorticoid receptor binding - 0.8482 84.82%
Aromatase binding - 0.7163 71.63%
PPAR gamma - 0.5994 59.94%
Honey bee toxicity - 0.8896 88.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.7866 78.66%

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
No predicted targets yet!

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.
Pterocarpus indicus

Cross-Links

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PubChem 7874
NPASS NPC284627