Staminol A

Details

• Internal ID: 93dc4409-d5e3-43e4-bf8d-63ca8a555e0b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
• SMILES (Canonical): CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C
• InChI: InChI=1S/C40H46O13/c1-9-26-29(52-34(44)24-16-12-10-13-17-24)31-38(7)27(20-28(49-21(2)41)40(31,48)36(46)39(26,8)47)37(5,6)32(51-23(4)43)30(50-22(3)42)33(38)53-35(45)25-18-14-11-15-19-25/h9-19,26-33,47-48H,1,20H2,2-8H3/t26-,27-,28+,29+,30-,31+,32+,33-,38-,39-,40-/m0/s1
• InChI Key: DMMVJHQAIBQUJU-JZDFYCIQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆O₁₃
• Molecular Weight: 734.80 g/mol
• Exact Mass: 734.29384152 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 13
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	-	0.8279	82.79%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7056	70.56%
OATP2B1 inhibitior	-	0.7161	71.61%
OATP1B1 inhibitior	+	0.8610	86.10%
OATP1B3 inhibitior	+	0.8435	84.35%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9634	96.34%
P-glycoprotein inhibitior	+	0.8460	84.60%
P-glycoprotein substrate	-	0.6146	61.46%
CYP3A4 substrate	+	0.6788	67.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8364	83.64%
CYP2C19 inhibition	-	0.8869	88.69%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.8289	82.89%
CYP2C8 inhibition	+	0.7015	70.15%
CYP inhibitory promiscuity	-	0.9136	91.36%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.6137	61.37%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8916	89.16%
Skin irritation	-	0.7385	73.85%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6820	68.20%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6262	62.62%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5527	55.27%
Acute Oral Toxicity (c)	III	0.6992	69.92%
Estrogen receptor binding	+	0.7741	77.41%
Androgen receptor binding	+	0.6512	65.12%
Thyroid receptor binding	+	0.6585	65.85%
Glucocorticoid receptor binding	+	0.7404	74.04%
Aromatase binding	+	0.6069	60.69%
PPAR gamma	+	0.7473	74.73%
Honey bee toxicity	-	0.6313	63.13%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.42%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	96.92%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.99%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.49%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.24%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	93.57%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.71%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.61%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.26%	95.50%
CHEMBL5028	O14672	ADAM10	84.81%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.60%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.11%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.69%	91.07%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.40%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.33%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.22%	95.89%

Plants that contains it

• Angelica ursina
• Ardisia macrocarpa
• Asplenium nidus
• Astragalus laxmannii subsp. laxmannii
• Celmisia petriei
• Cenchrus americanus
• Chlorophytum malayense
• Cirsium helenioides
• Clausena indica
• Clusia torresii
• Empetrum nigrum
• Ephedra lomatolepis
• Euonymus maackii
• Ferula assa-foetida
• Gentiana olivieri
• Handroanthus guayacan
• Jateorhiza palmata
• Lindera umbellata
• Morus notabilis
• Nicotiana gossei
• Orthosiphon aristatus
• Orthosiphon aristatus var. aristatus
• Oryza sativa
• Picradeniopsis oppositifolia
• Pinus halepensis
• Pinus thunbergii
• Populus tremula
• Primula veris
• Pterocaulon rugosum
• Rauvolfia tetraphylla
• Salvia prionitis
• Satureja montana
• Saussurea triangulata
• Senecio grandiflorus
• Senecio integerrimus
• Stephania succifera
• Stevia salicifolia
• Tetraria capillaris
• Teucrium alyssifolium
• Ulmus laciniata
• Vernonanthura serratuloides
• Zephyranthes carinata

Cross-Links

• PubChem: 10628761
• NPASS: NPC10776
• LOTUS: LTS0110898
• wikiData: Q104399617