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Dichrostachine P

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 2e0b2515-1970-4048-b68b-e68bb8dfe894
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 2-[(4R,4aR,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one
SMILES (Canonical) CC1=CCC2C(C(=O)C=CC2(C1CC3C(=C)C(CC4C3(CCCC4(C)C)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
SMILES (Isomeric) CC1=CC[C@H]2C(C(=O)C=C[C@]2([C@@H]1C[C@H]3C(=C)[C@H](C[C@@H]4[C@@]3(CCCC4(C)C)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
InChI InChI=1S/C35H42O7/c1-18-7-8-21-32(41)24(37)9-12-35(21,30-17-27(40)31-26(39)13-20(36)14-28(31)42-30)22(18)15-23-19(2)25(38)16-29-33(3,4)10-6-11-34(23,29)5/h7,9,12-14,17,21-23,25,29,32,36,38-39,41H,2,6,8,10-11,15-16H2,1,3-5H3/t21-,22+,23-,25-,29-,32?,34+,35-/m0/s1
InChI Key NNBNXABSIDFNHX-BQAJGYTOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H42O7
Molecular Weight 574.70 g/mol
Exact Mass 574.29305367 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.68
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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2-((4R,4aR,8aR)-4-(((1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl)-8-hydroxy-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl)-5,7-dihydroxychromen-4-one
2-[(4R,4aR,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one
RefChem:133154
CHEMBL1077628

2D Structure

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2D Structure of Dichrostachine P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9710 97.10%
Caco-2 - 0.8250 82.50%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6733 67.33%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.7958 79.58%
OATP1B3 inhibitior + 0.8817 88.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9565 95.65%
P-glycoprotein inhibitior + 0.7212 72.12%
P-glycoprotein substrate + 0.6670 66.70%
CYP3A4 substrate + 0.7328 73.28%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8618 86.18%
CYP3A4 inhibition + 0.7052 70.52%
CYP2C9 inhibition - 0.7148 71.48%
CYP2C19 inhibition - 0.6099 60.99%
CYP2D6 inhibition - 0.9188 91.88%
CYP1A2 inhibition - 0.7078 70.78%
CYP2C8 inhibition + 0.7852 78.52%
CYP inhibitory promiscuity - 0.7912 79.12%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7124 71.24%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.6566 65.66%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7864 78.64%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8043 80.43%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7761 77.61%
Acute Oral Toxicity (c) I 0.4873 48.73%
Estrogen receptor binding + 0.8460 84.60%
Androgen receptor binding + 0.7780 77.80%
Thyroid receptor binding + 0.5917 59.17%
Glucocorticoid receptor binding + 0.8310 83.10%
Aromatase binding + 0.7307 73.07%
PPAR gamma + 0.7096 70.96%
Honey bee toxicity - 0.6872 68.72%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
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 98.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.86% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 95.37% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.32% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.21% 93.99%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.17% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 92.97% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.25% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.78% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.44% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.77% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 89.21% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.44% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.88% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.04% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 85.95% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.92% 96.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.69% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL3194 P02766 Transthyretin 82.39% 90.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.99% 96.61%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.99% 96.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.73% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.24% 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.
Dichrostachys cinerea

Cross-Links

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PubChem 44557354
NPASS NPC469395
ChEMBL CHEMBL1077628
LOTUS LTS0168180
wikiData Q105182044