6,6,27,27-Tetramethyl-7,16,26-trioxaheptacyclo[15.11.1.02,15.03,8.09,14.018,23.025,29]nonacosa-1(28),2(15),3(8),4,9,11,13,17(29),18,20,22,24-dodecaen-24-ol

Details

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Internal ID e3c66574-f85a-473e-bc96-6e555b578061
Taxonomy Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
IUPAC Name 6,6,27,27-tetramethyl-7,16,26-trioxaheptacyclo[15.11.1.02,15.03,8.09,14.018,23.025,29]nonacosa-1(28),2(15),3(8),4,9,11,13,17(29),18,20,22,24-dodecaen-24-ol
SMILES (Canonical) CC1(C=CC2=C(O1)C3=CC=CC=C3C4=C2C5=CC(OC6=C(C7=CC=CC=C7C(=C56)O4)O)(C)C)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C3=CC=CC=C3C4=C2C5=CC(OC6=C(C7=CC=CC=C7C(=C56)O4)O)(C)C)C
InChI InChI=1S/C30H24O4/c1-29(2)14-13-20-22-21-15-30(3,4)34-28-23(21)27(17-10-6-5-9-16(17)24(28)31)32-26(22)19-12-8-7-11-18(19)25(20)33-29/h5-15,31H,1-4H3
InChI Key NPBUFEIDXOQULZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H24O4
Molecular Weight 448.50 g/mol
Exact Mass 448.16745924 g/mol
Topological Polar Surface Area (TPSA) 47.90 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.59
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,6,27,27-Tetramethyl-7,16,26-trioxaheptacyclo[15.11.1.02,15.03,8.09,14.018,23.025,29]nonacosa-1(28),2(15),3(8),4,9,11,13,17(29),18,20,22,24-dodecaen-24-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9896 98.96%
Caco-2 + 0.5710 57.10%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.7141 71.41%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8410 84.10%
OATP1B3 inhibitior + 0.9790 97.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9821 98.21%
P-glycoprotein inhibitior + 0.8156 81.56%
P-glycoprotein substrate - 0.6589 65.89%
CYP3A4 substrate + 0.5937 59.37%
CYP2C9 substrate + 0.6095 60.95%
CYP2D6 substrate - 0.7131 71.31%
CYP3A4 inhibition - 0.5569 55.69%
CYP2C9 inhibition + 0.5605 56.05%
CYP2C19 inhibition + 0.6740 67.40%
CYP2D6 inhibition - 0.7250 72.50%
CYP1A2 inhibition + 0.5113 51.13%
CYP2C8 inhibition + 0.5967 59.67%
CYP inhibitory promiscuity + 0.6854 68.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5522 55.22%
Eye corrosion - 0.9874 98.74%
Eye irritation + 0.8113 81.13%
Skin irritation - 0.7018 70.18%
Skin corrosion - 0.9496 94.96%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4750 47.50%
Micronuclear + 0.5959 59.59%
Hepatotoxicity + 0.5176 51.76%
skin sensitisation - 0.6470 64.70%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6508 65.08%
Acute Oral Toxicity (c) III 0.6885 68.85%
Estrogen receptor binding + 0.9253 92.53%
Androgen receptor binding + 0.5989 59.89%
Thyroid receptor binding + 0.8144 81.44%
Glucocorticoid receptor binding + 0.7772 77.72%
Aromatase binding + 0.7276 72.76%
PPAR gamma + 0.8388 83.88%
Honey bee toxicity - 0.8675 86.75%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9598 95.98%

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 99.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.07% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 91.73% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 89.81% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.06% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.78% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.26% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.69% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 80.21% 94.73%

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.
Handroanthus guayacan

Cross-Links

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PubChem 163009966
LOTUS LTS0146422
wikiData Q105182963