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Isovitexin 7-O-rhamnoside

Family: Plantae - Moraceae
Kingdom: Plantae
Class: Flavonoid

Canonical Smiles	OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI	InChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(38-9)41-15-7-14-17(12(30)6-13(39-14)10-2-4-11(29)5-3-10)21(33)18(15)26-24(36)23(35)20(32)16(8-28)40-26/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9?,16?,19-,20+,22-,23-,24?,25?,26-,27-/m0/s1
InChIKey	HFRLBDIWPZBNMK-UOSUTBBISA-N
Formula	C₂₇H₃₀O₁₄
HBA	14
HBD	9
MW	578.52
Rotatable Bonds	5
TPSA	239.97
LogP	-1.41
Number Rings	5
Number Aromatic Rings	3
Heavy Atom Count	41
Formal Charge	0
Fraction CSP3	0.44
Exact Mass	578.16
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Ficus saussureana	Moraceae	Plantae	309296

Showing of synonyms

Greenham JR, Grayer RJ, et al. (2007). Intra-and interspecific variations in vacuolar flavonoids among Ficus species from the Budongo Forest, Uganda.. Biochemical systematics and ecology,2007,35(2),81-90. [View] [PubMed]

Pubchem: 44257747

No compound-protein relationship available.

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(c(c3)C4CCCCO4)OC5CCCCO5

Level: 3

Mol. Weight: 578.52 g/mol

SMILES: O=c1ccoc(c12)cc(c(c2)C3CCCCO3)OC4CCCCO4

Level: 2

Mol. Weight: 578.52 g/mol

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

Level: 2

Mol. Weight: 578.52 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)ccc(c3)C4CCCCO4

Level: 2

Mol. Weight: 578.52 g/mol

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

Level: 1

Mol. Weight: 578.52 g/mol

SMILES: O=c1ccoc(c12)ccc(c2)C3CCCCO3

Level: 1

Mol. Weight: 578.52 g/mol

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

Level: 1

Mol. Weight: 578.52 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 578.52 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 578.52 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 578.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.62
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.52
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 5.24

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.86
Plasma Protein Binding: 60.05
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: 8.65
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -3.01
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.99
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.71
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: -5932.42
Rat (Acute): 2.63
Rat (Chronic Oral): 4.69
Fathead Minnow: 11.76
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 610.43
Hydration Free Energy: -3.16
Log(D) at pH=7.4: -0.39
Log(P): 0.07
Log S: -3.96
Log(Vapor Pressure): -12.65
Melting Point: 211.06
pKa Acid: 2.89
pKa Basic: 8.26

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.9499
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.9499
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.9336
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.9336
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8981
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8981
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8914
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8914
Glycogen phosphorylase, muscle form	P00489	PYGM_RABIT	Oryctolagus cuniculus	3	0.8897
Glycogen phosphorylase, muscle form	P00489	PYGM_RABIT	Oryctolagus cuniculus	3	0.8897
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8828
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8828
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8656
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8656
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8292
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8292
Valacyclovir hydrolase	Q86WA6	BPHL_HUMAN	Homo sapiens	3	0.8128
Valacyclovir hydrolase	Q86WA6	BPHL_HUMAN	Homo sapiens	3	0.8128
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7946
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7946
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	4	0.7865
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	4	0.7865
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7851
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7851
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7699
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7699
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7665
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7665
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	4	0.7567
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	4	0.7567
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7546
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7546
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7518
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7518
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7445
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7445
Serine/threonine-protein kinase Chk2	O96017	CHK2_HUMAN	Homo sapiens	3	0.7429
Serine/threonine-protein kinase Chk2	O96017	CHK2_HUMAN	Homo sapiens	3	0.7429
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7416
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7416
4-hydroxyphenylacetate 3-monooxygenase	Q8YHT7	Q8YHT7_BRUME	Brucella melitensis biotype 1	2	0.7353
4-hydroxyphenylacetate 3-monooxygenase	Q8YHT7	Q8YHT7_BRUME	Brucella melitensis biotype 1	2	0.7353
3-hydroxyanthranilate 3,4-dioxygenase	Q1LCS4	3HAO_CUPMC	Cupriavidus metallidurans	2	0.7314
3-hydroxyanthranilate 3,4-dioxygenase	Q1LCS4	3HAO_CUPMC	Cupriavidus metallidurans	2	0.7314
C-1-tetrahydrofolate synthase, cytoplasmic	P11586	C1TC_HUMAN	Homo sapiens	3	0.7275
C-1-tetrahydrofolate synthase, cytoplasmic	P11586	C1TC_HUMAN	Homo sapiens	3	0.7275
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7239
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7239
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	P0AF12	MTNN_ECOLI	Escherichia coli	3	0.7139
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	P0AF12	MTNN_ECOLI	Escherichia coli	3	0.7139
Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Q08AH3	ACS2A_HUMAN	Homo sapiens	2	0.7119
Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Q08AH3	ACS2A_HUMAN	Homo sapiens	2	0.7119
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	4	0.7055
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	4	0.7055
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7048
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7048

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