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Kaempferide 3-O-(2''-O-galloylrutinoside)-7-O-alpha-rhamnoside

Family: Plantae - Moringaceae
Kingdom: Plantae
Class: Flavonoid

Canonical Smiles	COc1ccc(cc1)c1oc2cc(OC3O[C@H](C)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1OC1O[C@H](C)[C@H]([C@@H]([C@@]1(O)C(=O)c1cc(O)c(c(c1)O)O)O)O)O
InChI	InChI=1S/C35H36O18/c1-12-23(39)27(43)28(44)33(49-12)51-17-10-18(36)22-21(11-17)52-29(14-4-6-16(48-3)7-5-14)30(26(22)42)53-34-35(47,32(46)24(40)13(2)50-34)31(45)15-8-19(37)25(41)20(38)9-15/h4-13,23-24,27-28,32-34,36-41,43-44,46-47H,1-3H3/t12-,13-,23-,24-,27+,28+,32+,33?,34?,35+/m1/s1
InChIKey	LAXOSTBYCIIARN-MSGPRHKFSA-N
Formula	C₃₅H₃₆O₁₈
HBA	18
HBD	10
MW	744.66
Rotatable Bonds	8
TPSA	295.73
LogP	-0.04
Number Rings	6
Number Aromatic Rings	4
Heavy Atom Count	53
Formal Charge	0
Fraction CSP3	0.37
Exact Mass	744.19
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Moringa oleifera	Moringaceae	Plantae	3735

Showing of synonyms

Manguro LO, Lemmen P. (2007). Phenolics of Moringa oleifera leaves.. Natural Product Research,2007,21(1),56-68. [View] [PubMed]

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)C2C(OCCC2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC6CCCCO6

Level: 4

Mol. Weight: 744.66 g/mol

SMILES: c1ccccc1C(=O)C2C(OCCC2)Oc(c3=O)coc(c34)cc(cc4)OC5CCCCO5

Level: 3

Mol. Weight: 744.66 g/mol

SMILES: c1ccccc1C(=O)C2C(OCCC2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 744.66 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5

Level: 3

Mol. Weight: 744.66 g/mol

SMILES: c1ccccc1C(=O)C2C(OCCC2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 744.66 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4

Level: 2

Mol. Weight: 744.66 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 744.66 g/mol

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4

Level: 2

Mol. Weight: 744.66 g/mol

SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3

Level: 1

Mol. Weight: 744.66 g/mol

SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 744.66 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 744.66 g/mol

SMILES: C1OCCCC1C(=O)c2ccccc2

Level: 1

Mol. Weight: 744.66 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 744.66 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 744.66 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 744.66 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.55
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 0.800
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 926.05

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.710
Plasma Protein Binding: 61.59
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 8.220
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -21.350
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.980
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 7.290
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -1676568.900
Rat (Acute): 2.420
Rat (Chronic Oral): 4.760
Fathead Minnow: 2125.010
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Toxic

General Properties

Boiling Point: 180908.610
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -0.130
Log(P): 1.21
Log S: -5.44
Log(Vapor Pressure): -5974.76
Melting Point: 226.79
pKa Acid: -13.41
pKa Basic: 6.91

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8412
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8412
Disks large homolog 1	Q12959	DLG1_HUMAN	Homo sapiens	4	0.8333
Disks large homolog 1	Q12959	DLG1_HUMAN	Homo sapiens	4	0.8333
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8278
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8278
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.8212
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.8212
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8018
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8018
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7666
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7666
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7618
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7618
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7397
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7397
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	3	0.7249
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	3	0.7249
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7192
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7192
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	2	0.7075
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	2	0.7075
Purine phosphoribosyltransferase (GpT-2)	Q97W22	Q97W22_SACS2	Saccharolobus solfataricus	5	0.7066
Purine phosphoribosyltransferase (GpT-2)	Q97W22	Q97W22_SACS2	Saccharolobus solfataricus	5	0.7066

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