4,4a,6a,8a,11,11,14a-Heptamethyl-1,2,4,5,6,6a,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one

Details

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Internal ID bf115387-ff3c-41ce-81f8-5817565456eb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name 4,4a,6a,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one
SMILES (Canonical) CC1C(=O)CCC2C1(CCC3C2(CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C
SMILES (Isomeric) CC1C(=O)CCC2C1(CCC3C2(CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C
InChI InChI=1S/C29H46O/c1-19-22(30)8-9-23-27(19,5)13-11-21-20-10-12-26(4)15-14-25(2,3)18-24(26)29(20,7)17-16-28(21,23)6/h10,19,21,23-24H,8-9,11-18H2,1-7H3
InChI Key BYIIAVUKGBEPKI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O
Molecular Weight 410.70 g/mol
Exact Mass 410.354866087 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.99
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,4a,6a,8a,11,11,14a-Heptamethyl-1,2,4,5,6,6a,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7081 70.81%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5943 59.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9173 91.73%
OATP1B3 inhibitior + 0.9738 97.38%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8749 87.49%
P-glycoprotein inhibitior - 0.5831 58.31%
P-glycoprotein substrate - 0.7374 73.74%
CYP3A4 substrate + 0.6638 66.38%
CYP2C9 substrate - 0.7886 78.86%
CYP2D6 substrate - 0.7886 78.86%
CYP3A4 inhibition - 0.8667 86.67%
CYP2C9 inhibition - 0.8457 84.57%
CYP2C19 inhibition - 0.6059 60.59%
CYP2D6 inhibition - 0.9522 95.22%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition - 0.8027 80.27%
CYP inhibitory promiscuity - 0.7940 79.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4890 48.90%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9294 92.94%
Skin irritation + 0.6269 62.69%
Skin corrosion - 0.9767 97.67%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6919 69.19%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation + 0.8349 83.49%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6319 63.19%
Acute Oral Toxicity (c) III 0.7316 73.16%
Estrogen receptor binding + 0.8089 80.89%
Androgen receptor binding + 0.6097 60.97%
Thyroid receptor binding + 0.7283 72.83%
Glucocorticoid receptor binding + 0.7842 78.42%
Aromatase binding + 0.7340 73.40%
PPAR gamma + 0.5446 54.46%
Honey bee toxicity - 0.8514 85.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9916 99.16%

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 94.91% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.09% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.50% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.25% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.54% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.25% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.03% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.24% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.18% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.12% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 86.07% 90.17%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.11% 94.78%
CHEMBL1871 P10275 Androgen Receptor 84.37% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.05% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.04% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.42% 95.89%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.18% 86.67%

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.
Phyllanthus watsonii

Cross-Links

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PubChem 162990616
LOTUS LTS0047354
wikiData Q104949350