Pulcherrin H

Details

• Internal ID: 4759dbba-674f-4af1-b3f5-b6ac72e38193
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(3S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
• SMILES (Canonical): CC1C2CCC3(C(C(CCC3(C2CC4=C1C=CO4)C)OC(=O)C5=CC=CC=C5)(C)C)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CC[C@@H](C3(C)C)OC(=O)C5=CC=CC=C5)C)O
• InChI: InChI=1S/C27H34O4/c1-17-19-10-14-27(29)25(2,3)23(31-24(28)18-8-6-5-7-9-18)11-13-26(27,4)21(19)16-22-20(17)12-15-30-22/h5-9,12,15,17,19,21,23,29H,10-11,13-14,16H2,1-4H3/t17-,19+,21+,23+,26-,27-/m1/s1
• InChI Key: GHDYDSFLVJFLBO-SLXCSGJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₄
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.24570956 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.75
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.5511	55.11%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7656	76.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8543	85.43%
OATP1B3 inhibitior	+	0.8439	84.39%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7071	70.71%
BSEP inhibitior	+	0.8293	82.93%
P-glycoprotein inhibitior	+	0.6459	64.59%
P-glycoprotein substrate	-	0.6351	63.51%
CYP3A4 substrate	+	0.7039	70.39%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.5941	59.41%
CYP2C9 inhibition	-	0.5545	55.45%
CYP2C19 inhibition	-	0.5678	56.78%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.5289	52.89%
CYP2C8 inhibition	+	0.7725	77.25%
CYP inhibitory promiscuity	-	0.9114	91.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9658	96.58%
Skin irritation	-	0.6247	62.47%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	-	0.8340	83.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7895	78.95%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8895	88.95%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7808	78.08%
Acute Oral Toxicity (c)	III	0.3369	33.69%
Estrogen receptor binding	+	0.8887	88.87%
Androgen receptor binding	+	0.7437	74.37%
Thyroid receptor binding	+	0.6067	60.67%
Glucocorticoid receptor binding	+	0.7661	76.61%
Aromatase binding	+	0.7267	72.67%
PPAR gamma	+	0.6242	62.42%
Honey bee toxicity	-	0.8276	82.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6045	60.45%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.83%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.94%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.56%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.94%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.06%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.20%	92.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.91%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.77%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.63%	97.14%
CHEMBL5028	O14672	ADAM10	82.31%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	81.78%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.42%	100.00%

Plants that contains it

• Aeschynanthus pulcher
• Betula papyrifera
• Boronia alata
• Caesalpinia pulcherrima
• Cinnamomum philippinense
• Coronilla cretica
• Cryptochilus siamensis
• Cyperus capitatus
• Delphinium tricorne
• Ephedra altissima
• Erica cinerea
• Gymnosporia emarginata
• Haemanthus albiflos
• Helleborus viridis
• Hordeum bulbosum
• Iris sibirica
• Isolona pilosa
• Jatropha gossypiifolia
• Lepidaploa aurea
• Litsea nitida
• Lobelia langeana
• Magnolia henryi
• Micromelum minutum
• Peltophorum dubium
• Prunus pseudocerasus
• Salvia miniata
• Sibiraea angustata
• Tamarix dioica
• Tripterygium wilfordii
• Valeriana officinalis
• Xanthium spinosum subsp. spinosum

Cross-Links

• PubChem: 54597566
• NPASS: NPC114014
• LOTUS: LTS0175391
• wikiData: Q105008467