(1S,2S,5S,6S,7S,8R,10R,13R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,5,7,10,13-pentol

Details

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Internal ID 4bc8ac8c-c803-48b0-876a-35b3ed7d62bc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S,2S,5S,6S,7S,8R,10R,13R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,5,7,10,13-pentol
SMILES (Canonical) CC1(CCC2(C13CC4(OCC2(C(C(C3O)O4)(C)O)C)O)O)O
SMILES (Isomeric) C[C@@]1(CC[C@]2([C@]13C[C@]4(OC[C@@]2([C@@]([C@@H]([C@H]3O)O4)(C)O)C)O)O)O
InChI InChI=1S/C15H24O7/c1-10-7-21-15(20)6-13(8(16)9(22-15)12(10,3)18)11(2,17)4-5-14(10,13)19/h8-9,16-20H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,13+,14+,15-/m1/s1
InChI Key GRXDYDUQABKXJW-GSFVOJMSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H24O7
Molecular Weight 316.35 g/mol
Exact Mass 316.15220310 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -1.15
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5S,6S,7S,8R,10R,13R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,5,7,10,13-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8469 84.69%
Caco-2 - 0.6225 62.25%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5465 54.65%
OATP2B1 inhibitior - 0.8505 85.05%
OATP1B1 inhibitior + 0.9292 92.92%
OATP1B3 inhibitior + 0.9043 90.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8947 89.47%
P-glycoprotein inhibitior - 0.8984 89.84%
P-glycoprotein substrate - 0.7282 72.82%
CYP3A4 substrate + 0.6029 60.29%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate - 0.7614 76.14%
CYP3A4 inhibition - 0.9442 94.42%
CYP2C9 inhibition - 0.8834 88.34%
CYP2C19 inhibition - 0.8703 87.03%
CYP2D6 inhibition - 0.9522 95.22%
CYP1A2 inhibition - 0.7928 79.28%
CYP2C8 inhibition - 0.9049 90.49%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6303 63.03%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.6662 66.62%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis + 0.6146 61.46%
Human Ether-a-go-go-Related Gene inhibition - 0.5993 59.93%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.9045 90.45%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5210 52.10%
Acute Oral Toxicity (c) III 0.3826 38.26%
Estrogen receptor binding + 0.5981 59.81%
Androgen receptor binding + 0.6710 67.10%
Thyroid receptor binding + 0.5262 52.62%
Glucocorticoid receptor binding - 0.5481 54.81%
Aromatase binding + 0.6782 67.82%
PPAR gamma - 0.7005 70.05%
Honey bee toxicity - 0.8311 83.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8623 86.23%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.14% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.32% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.13% 97.25%
CHEMBL2039 P27338 Monoamine oxidase B 84.16% 92.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.75% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.34% 90.17%

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.
Illicium merrillianum

Cross-Links

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PubChem 101151011
NPASS NPC156769
LOTUS LTS0161626
wikiData Q105016804