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[(4aS,9S,10R,10aS)-6-acetyloxy-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

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 03148615-9cec-46ad-8731-f6ad414d00c9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(4aS,9S,10R,10aS)-6-acetyloxy-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H60O5/c1-25(2)30-21-29-15-16-37-41(7,8)17-13-19-43(37,11)33(29)23-36(30)49-39-38(48-28(6)46)32-22-31(26(3)4)35(47-27(5)45)24-34(32)44(12)20-14-18-42(9,10)40(39)44/h15-16,21-26,37-40H,13-14,17-20H2,1-12H3/t37-,38-,39-,40-,43+,44+/m0/s1
InChI Key BBCILNXOYDORQP-HGQKMWNXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H60O5
Molecular Weight 668.90 g/mol
Exact Mass 668.44407501 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 12.40
Atomic LogP (AlogP) 11.12
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4aS,9S,10R,10aS)-6-acetyloxy-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.7777 77.77%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8157 81.57%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8577 85.77%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8965 89.65%
P-glycoprotein substrate + 0.5815 58.15%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8379 83.79%
CYP3A4 inhibition - 0.7127 71.27%
CYP2C9 inhibition - 0.6294 62.94%
CYP2C19 inhibition - 0.5962 59.62%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition + 0.6347 63.47%
CYP2C8 inhibition + 0.6641 66.41%
CYP inhibitory promiscuity - 0.8043 80.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9043 90.43%
Carcinogenicity (trinary) Non-required 0.5308 53.08%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7098 70.98%
Skin corrosion - 0.9619 96.19%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6549 65.49%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8163 81.63%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7518 75.18%
Acute Oral Toxicity (c) III 0.6172 61.72%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.7048 70.48%
Thyroid receptor binding + 0.6393 63.93%
Glucocorticoid receptor binding + 0.8579 85.79%
Aromatase binding + 0.6917 69.17%
PPAR gamma + 0.7502 75.02%
Honey bee toxicity - 0.4912 49.12%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity + 1.0000 100.00%

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 98.77% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.74% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.42% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.69% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.08% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.10% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.65% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.28% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.54% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.49% 82.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.14% 91.07%
CHEMBL4208 P20618 Proteasome component C5 84.79% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.78% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.93% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.87% 94.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.81% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.27% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.15% 96.77%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.35% 91.65%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.04% 91.03%

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.
Calocedrus formosana
Glaucium oxylobum

Cross-Links

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PubChem 11650468
NPASS NPC155291
LOTUS LTS0273867
wikiData Q104922641