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3-O-[ alpha-L-rhamnopyranosyl (1→2)-alpha-L-arabinopyranosyl]-28-O-[O-alpha-L-rhamnopyranosyl (1→4)-O-beta-D-glucopyranosyl-(1→6)-beta-D-glucopyranosyl]-hederagenin

Family: Araliaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Triterpene Saponin

Canonical Smiles	C1[C@@H]([C@](C2[C@](C1c1ccccc1)(C1[C@@](CC2)([C@]2(C(=CC1)C1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1C([C@@H]([C@@H](C(O1)CO[C@H]1C([C@@H]([C@@H](C(O1)CO)O[C@H]1C([C@H]([C@H](C(O1)C)O)O)O)O)O)O)O)O)C)C)C)(O)C)O[C@H]1C([C@@H]([C@H](CO1)O)O)O[C@H]1C([C@H]([C@H](C(O1)C)O)O)O
InChI	InChI=1S/C64H98O26/c1-27-39(67)43(71)47(75)54(83-27)88-51-34(24-65)85-53(50(78)46(51)74)82-26-35-42(70)45(73)49(77)56(86-35)90-58(79)64-20-18-59(3,4)23-32(64)30-14-15-36-61(6,60(30,5)19-21-64)17-16-37-62(36,7)31(29-12-10-9-11-13-29)22-38(63(37,8)80)87-57-52(41(69)33(66)25-81-57)89-55-48(76)44(72)40(68)28(2)84-55/h9-14,27-28,31-57,65-78,80H,15-26H2,1-8H3/t27?,28?,31?,32?,33-,34?,35?,36?,37?,38-,39-,40-,41+,42+,43-,44-,45+,46-,47?,48?,49?,50?,51+,52?,53+,54-,55-,56-,57-,60+,61+,62+,63-,64-/m0/s1
InChIKey	CCUKAGCVVLGOHR-FOKNCMDASA-N
Formula	C₆₄H₉₈O₂₆
HBA	26
HBD	15
MW	1283.46
Rotatable Bonds	13
TPSA	412.82
LogP	-1.4
Number Rings	11
Number Aromatic Rings	1
Heavy Atom Count	90
Formal Charge	0
Fraction CSP3	0.86
Exact Mass	1282.63
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Polyscias fulva	Araliaceae	Plantae	150522

Showing of synonyms

Njateng GS, Du Z, et al. (2015). Antifungal properties of a new terpernoid saponin and other compounds from the stem bark of Polyscias fulva Hiern (Araliaceae).. BMC complementary and alternative medicine,2015, 15, 25. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8c9ccccc9)OC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 917.23 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 841.14 g/mol

SMILES: c1ccccc1C2CC(OC3CCCCO3)CC(CC4)C2C(CC5)C4C(CC6)C=5C(CCCC7)C67C(=O)OC(O8)CCCC8COC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 817.12 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7c8ccccc8)OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 817.12 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 741.02 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCCC6)C56C(=O)OC(O7)CCCC7COC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 741.02 g/mol

SMILES: c1ccccc1C2CCCC(CC3)C2C(CC4)C3C(CC5)C=4C(CCCC6)C56C(=O)OC(O7)CCCC7COC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 717.0 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(OC8CCCCO8)CC7c9ccccc9

Level: 4

Mol. Weight: 717.0 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6c7ccccc7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 702.97 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 640.9 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 640.9 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 626.88 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7c8ccccc8

Level: 3

Mol. Weight: 616.88 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(OC7CCCCO7)CC6c8ccccc8

Level: 3

Mol. Weight: 602.86 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(CC3c4ccccc4)CC(CC5)C3C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 574.85 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7

Level: 2

Mol. Weight: 540.79 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 526.76 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6c7ccccc7

Level: 2

Mol. Weight: 502.74 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 498.75 g/mol

SMILES: c1ccccc1C2CC(OC3CCCCO3)CC(CC4)C2C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 474.73 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 300.4 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 426.64 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 398.63 g/mol

SMILES: c1ccccc1C2CCCC(CC3)C2C(CC4)C3C(C=45)CCC6C5CCCC6

Level: 1

Mol. Weight: 374.61 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 200.28 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 186.25 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 298.51 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 86.13 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.05
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 55746679175111.92
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 7285437968809362.0

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.83
Plasma Protein Binding: 59.87
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: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 1.45
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -169442783164191.4
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -69185516.23
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.05
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: -13222718076243309000
Rat (Acute): 10588.67
Rat (Chronic Oral): 28361578034.65
Fathead Minnow: 16690869477785968
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 1487189217147192300
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -826728901057.83
Log(P): -96240989.17
Log S: -3.67
Log(Vapor Pressure): -48972381979679240
Melting Point: -14880949086.98
pKa Acid: -356841063046324.7
pKa Basic: -2870776129895.21

No predicted protein targets found for this compound.

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