ITCMDBv1
IngredientID 23309

Jujubasaponin vi

C42H68O14

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23309
Core Entity Id
29092
Source Entity Count
1
Preferred Name
Jujubasaponin vi
Name En
Pubchem Id
101635354
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O
Molecular Formula
C42H68O14
Molecular Weight
796.9920
Inchikey
UVECFACYEYHBAX-YIRWZAIFSA-N
Inchi
InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O
Cas Id
146445-94-5
Ob Score
26.4150
Mol Logp
1.7422
Num H Donors
7
Num H Acceptors
14
Num Rotatable Bonds
6
Drug Likeness
0.1920
Polar Surface Area
206.0000
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Jujubasaponin Vi_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Jujubasaponin VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jujubasaponin VI
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jujubasaponin VI_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jujubasaponin Vi
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jujubasaponin Vi_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jujubasaponin vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jujubasaponin vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jujubasaponin vi_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jujubasaponin vi_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
146445-94-5
Role
alias
Source
HERB_v2
Preferred
No
Name
146445-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192901
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192901
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001103936
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001103936
Role
alias
Source
HERB_v2
Preferred
No
Name
I(2)-D-Galactopyranoside, (3I(2),16I(2),22R,24R)-16,22:16,30:20,24-triepoxy-25-hydroxydammaran-3-yl 2-O-(6-deoxy-I+/--L-mannopyranosyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-D-Galactopyranoside, (3I(2),16I(2),22R,24R)-16,22:16,30:20,24-triepoxy-25-hydroxydammaran-3-yl 2-O-(6-deoxy-I+/--L-mannopyranosyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
jujubasaponin vi
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Jujubasaponin Vi_Qt146445-94-52-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triolCHEBI:192901DTXSID001103936I(2)-D-Galactopyranoside, (3I(2),16I(2),22R,24R)-16,22:16,30:20,24-triepoxy-25-hydroxydammaran-3-yl 2-O-(6-deoxy-I+/--L-mannopyranosyl)-

Cross References

Trusted external identifiers retained for this final record.

Cas
146445-94-5
Herb
HBIN031589HBIN031590
Tcmid
11903
Tcmsp
MOL012983MOL012984
Sym Map
SMIT13692SMIT13693SMIT16126
Pub Chem
10163535473981640
Tcmbank
TCMBANKIN004416TCMBANKIN033715
Etcm Ingredient
Jujubasaponin VI
Itcmdb Generated
ITX-INGREDIENT-1A5A969F6988

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3
Mol Wt
796.9920000000003
Cas Id
146445-94-5
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O
Mol Log P
1.742200000000004
Version
v1,v2
In Ch Ikey
UVECFACYEYHBAX-UHFFFAOYSA-N
Ob Score
26.4149625926.41496326.4158.0836778928.0836788.084
Suppress
01
Num Hdonors
7
Drug Likeness
0.192
Num Hacceptors
14
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O
Molecule Weight
488.78797.1
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O
Herb Alias Names
CHEBI:192901DTXSID001103936146445-94-52-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triolI(2)-D-Galactopyranoside, (3I(2),16I(2),22R,24R)-16,22:16,30:20,24-triepoxy-25-hydroxydammaran-3-yl 2-O-(6-deoxy-I+/--L-mannopyranosyl)-
Molecular Weight
796.460
Molecular Weight
796.98
Molecule Formula
C42H68O14
Molecular Formula
C42H68O14
Molecular Formula
C42H68O14
Molecular Formula
C42H68O14
Num Rotatable Bonds
6
Link Ingredient Id
13692.0
Fda Maximum Daily Dose (Fdamdd)
0.418
Quantitative Estimate Of Drug Likeness（Qed）
0.192