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10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-11,15-dioxo-1,2,10,10a,11,13,14,14a,15,15b-decahydro-5H,12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluoren-13-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 75e69a8a-f375-4669-a72a-da120cb5307e
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name [23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-16,22-dioxo-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraen-19-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H35N3O9/c1-14(2)9-22-31-19-10-16(38-6)7-8-18(19)23-24(31)21(12-28(4,5)41-40-22)32-26(35)20-11-17(39-15(3)33)13-30(20)27(36)29(32,37)25(23)34/h7-10,17,20-22,25,34,37H,11-13H2,1-6H3
InChI Key SVIHNQHJZUQMBA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H35N3O9
Molecular Weight 569.60 g/mol
Exact Mass 569.23732970 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-11,15-dioxo-1,2,10,10a,11,13,14,14a,15,15b-decahydro-5H,12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluoren-13-yl acetate

2D Structure

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2D Structure of 10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-11,15-dioxo-1,2,10,10a,11,13,14,14a,15,15b-decahydro-5H,12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluoren-13-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 + 0.6708 67.08%
Caco-2 - 0.7469 74.69%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5270 52.70%
OATP2B1 inhibitior - 0.7084 70.84%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9559 95.59%
P-glycoprotein inhibitior + 0.8045 80.45%
P-glycoprotein substrate + 0.6083 60.83%
CYP3A4 substrate + 0.7371 73.71%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8198 81.98%
CYP3A4 inhibition - 0.9016 90.16%
CYP2C9 inhibition - 0.7953 79.53%
CYP2C19 inhibition - 0.7633 76.33%
CYP2D6 inhibition - 0.8951 89.51%
CYP1A2 inhibition - 0.7517 75.17%
CYP2C8 inhibition + 0.5992 59.92%
CYP inhibitory promiscuity - 0.7242 72.42%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4523 45.23%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9358 93.58%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3948 39.48%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6343 63.43%
skin sensitisation - 0.8600 86.00%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5757 57.57%
Acute Oral Toxicity (c) III 0.6084 60.84%
Estrogen receptor binding + 0.8312 83.12%
Androgen receptor binding + 0.7752 77.52%
Thyroid receptor binding + 0.5375 53.75%
Glucocorticoid receptor binding + 0.8218 82.18%
Aromatase binding + 0.7173 71.73%
PPAR gamma + 0.6975 69.75%
Honey bee toxicity - 0.6720 67.20%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5037 50.37%
Fish aquatic toxicity + 0.9702 97.02%

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 99.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.88% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.66% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.57% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.93% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.72% 93.40%
CHEMBL2581 P07339 Cathepsin D 92.60% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.89% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.91% 94.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.70% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 84.40% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.29% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.63% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.20% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.17% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.11% 92.62%
CHEMBL1871 P10275 Androgen Receptor 82.89% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.15% 97.14%

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.
There are no matching plants.

Cross-Links

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PubChem 157982
LOTUS LTS0033107
wikiData Q82996175