16-(4-Hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione

Details

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Internal ID 64cb3b6b-9aaf-4e0c-987f-531734bb500b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione
SMILES (Canonical) CC(C)C1=C2C(=C3C=C4C=CC(=O)C(C4=CC(=O)C3=C1)(C)C)OC(C(O2)C5=CC(=C(C=C5)O)OC)CO
SMILES (Isomeric) CC(C)C1=C2C(=C3C=C4C=CC(=O)C(C4=CC(=O)C3=C1)(C)C)OC(C(O2)C5=CC(=C(C=C5)O)OC)CO
InChI InChI=1S/C30H30O7/c1-15(2)18-12-19-20(10-16-7-9-26(34)30(3,4)21(16)13-23(19)33)29-28(18)37-27(25(14-31)36-29)17-6-8-22(32)24(11-17)35-5/h6-13,15,25,27,31-32H,14H2,1-5H3
InChI Key STCQKVIMCUPRKK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30O7
Molecular Weight 502.60 g/mol
Exact Mass 502.19915329 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-(4-Hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9640 96.40%
Caco-2 - 0.6385 63.85%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7722 77.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8378 83.78%
OATP1B3 inhibitior + 0.8489 84.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9850 98.50%
P-glycoprotein inhibitior + 0.8969 89.69%
P-glycoprotein substrate - 0.5092 50.92%
CYP3A4 substrate + 0.6625 66.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8373 83.73%
CYP3A4 inhibition + 0.5708 57.08%
CYP2C9 inhibition - 0.5850 58.50%
CYP2C19 inhibition + 0.5280 52.80%
CYP2D6 inhibition - 0.8642 86.42%
CYP1A2 inhibition - 0.8111 81.11%
CYP2C8 inhibition + 0.5593 55.93%
CYP inhibitory promiscuity - 0.5567 55.67%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6284 62.84%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8630 86.30%
Skin irritation - 0.8350 83.50%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4666 46.66%
Micronuclear + 0.5659 56.59%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8210 82.10%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5112 51.12%
Acute Oral Toxicity (c) III 0.4922 49.22%
Estrogen receptor binding + 0.8386 83.86%
Androgen receptor binding + 0.7797 77.97%
Thyroid receptor binding + 0.6470 64.70%
Glucocorticoid receptor binding + 0.8880 88.80%
Aromatase binding + 0.5855 58.55%
PPAR gamma + 0.7401 74.01%
Honey bee toxicity - 0.6811 68.11%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9012 90.12%

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 99.80% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.22% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.17% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.09% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.29% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.68% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.40% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.23% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.55% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.53% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.69% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.54% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.47% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.89% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.81% 97.14%
CHEMBL2535 P11166 Glucose transporter 81.53% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.66% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.10% 91.07%

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.
Amentotaxus formosana
Taxus cuspidata
Taxus wallichiana var. chinensis

Cross-Links

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PubChem 162892285
LOTUS LTS0227718
wikiData Q105260166