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Terminamine G

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 1d7ae67e-8a00-46ce-a5bd-5cc26586587c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
IUPAC Name N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H41NO2/c1-19(31)24-12-13-25-23-11-10-21-18-22(30(4)27(32)20-8-6-5-7-9-20)14-16-28(21,2)26(23)15-17-29(24,25)3/h5-9,21-26H,10-18H2,1-4H3/t21-,22+,23-,24+,25-,26-,28-,29+/m0/s1
InChI Key IAVDKJWBPMWUDM-WCKWMXOKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H41NO2
Molecular Weight 435.60 g/mol
Exact Mass 435.313729551 g/mol
Topological Polar Surface Area (TPSA) 37.40 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.38
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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N-((3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)-N-methylbenzamide
N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
RefChem:187991
1389397-36-7
CHEMBL2087205

2D Structure

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2D Structure of Terminamine G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 - 0.6018 60.18%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Plasma membrane 0.4807 48.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7076 70.76%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5314 53.14%
BSEP inhibitior + 0.9752 97.52%
P-glycoprotein inhibitior + 0.8240 82.40%
P-glycoprotein substrate - 0.5975 59.75%
CYP3A4 substrate + 0.7493 74.93%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.7274 72.74%
CYP2C9 inhibition - 0.5453 54.53%
CYP2C19 inhibition + 0.6418 64.18%
CYP2D6 inhibition - 0.8719 87.19%
CYP1A2 inhibition - 0.7006 70.06%
CYP2C8 inhibition + 0.4791 47.91%
CYP inhibitory promiscuity + 0.5987 59.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5144 51.44%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9742 97.42%
Skin irritation - 0.6995 69.95%
Skin corrosion - 0.8456 84.56%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7462 74.62%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5128 51.28%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7979 79.79%
Acute Oral Toxicity (c) III 0.5586 55.86%
Estrogen receptor binding + 0.8579 85.79%
Androgen receptor binding + 0.7902 79.02%
Thyroid receptor binding + 0.5738 57.38%
Glucocorticoid receptor binding + 0.6980 69.80%
Aromatase binding + 0.5638 56.38%
PPAR gamma + 0.6828 68.28%
Honey bee toxicity - 0.8509 85.09%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9640 96.40%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.43% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.92% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.51% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.14% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL5028 O14672 ADAM10 87.90% 97.50%
CHEMBL2581 P07339 Cathepsin D 86.15% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.14% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.85% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.34% 97.09%

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 60201370
NPASS NPC24011