ANPDB

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Camelliaside B

Family: Plantae - Agavaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonol Glycoside

Canonical Smiles	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI	InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1
InChIKey	LLPRITPJQPQXIR-BVDHFOMSSA-N
Formula	C₃₂H₃₈O₁₉
HBA	19
HBD	11
MW	726.64
Rotatable Bonds	8
TPSA	308.12
LogP	-2.93
Number Rings	6
Number Aromatic Rings	3
Heavy Atom Count	51
Formal Charge	0
Fraction CSP3	0.53
Exact Mass	726.2
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Furcraea tuberosa	Agavaceae	Plantae	39538

Showing of synonyms

Tapondjoua LA, Jenett-Siems K, et al. (2017). Flavonol glycosides and cytotoxic steroidal saponins from Furcraea tuberosa (Agavaceae). Natural Product Communications, 2017, 12(3), 347-350. [View] [PubMed]

Pubchem: 25115190

Cas: 131573-90-5

Gnps: CCMSLIB00006474777

Chebi: 183907

Nmrshiftdb2: 60053446

Chembl: CHEMBL501769

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6

Level: 4

Mol. Weight: 726.64 g/mol

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 726.64 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 726.64 g/mol

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 726.64 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 726.64 g/mol

SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4

Level: 2

Mol. Weight: 726.64 g/mol

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

Level: 2

Mol. Weight: 726.64 g/mol

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 726.64 g/mol

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

Level: 1

Mol. Weight: 726.64 g/mol

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

Level: 1

Mol. Weight: 726.64 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 726.64 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 726.64 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 726.64 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 726.64 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 726.64 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.65
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -2.950
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 414.37

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.760
Plasma Protein Binding: 59.96
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: 9.640
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -6.020
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.730
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.090
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: -748581.870
Rat (Acute): 2.340
Rat (Chronic Oral): 4.880
Fathead Minnow: 955.510
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 76380.240
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -1.220
Log(P): -0.79
Log S: -4.4
Log(Vapor Pressure): -2528.55
Melting Point: 224.13
pKa Acid: -2.54
pKa Basic: 5.96

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9497
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9497
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8783
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8783
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.8622
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.8622
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8405
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8405
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.8261
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.8261
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8233
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8233
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8178
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8178
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8065
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8065
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7935
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7935
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.7861
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.7861
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.7811
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.7811
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7808
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7808
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7795
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7795
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7770
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7770
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7620
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7620
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	4	0.7588
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	4	0.7588
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.7582
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.7582
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7572
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7572
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7566
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7566
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7424
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7424
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7423
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7423
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7417
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7417
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	3	0.7299
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	3	0.7299
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7281
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7281
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	5	0.7276
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	5	0.7276
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	3	0.7250
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	3	0.7250
cAMP-dependent protein kinase catalytic subunit alpha	P00517	KAPCA_BOVIN	Bos taurus	4	0.7181
cAMP-dependent protein kinase catalytic subunit alpha	P00517	KAPCA_BOVIN	Bos taurus	4	0.7181
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7154
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7154
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.7099
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.7099
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7094
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7094
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	5	0.7066
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	5	0.7066
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7036
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7036
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.7029
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.7029

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