ITCMDBv1
IngredientID 28425

Monoglucuronide f

C36H56O9

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 5Ingredient: 1Reference: 1Links: 6
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28425
Core Entity Id
34780
Source Entity Count
1
Preferred Name
Monoglucuronide f
Name En
Pubchem Id
176079
Smiles Canonical
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(=O)O[H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H]) (C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[H])O5)C([H])([H])C6([H])[H])[C@@]46C([H])([H])[H])[C@@]3([H])C1([H])[H]
Molecular Formula
C36H56O9
Molecular Weight
632.8350
Inchikey
IUCHKMAZAWJNBJ-RCYXVVTDSA-N
Inchi
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Cas Id
108322-31-2
Ob Score
12.8430
Mol Logp
5.1501
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.2090
Polar Surface Area
154.0000
Molecular Volume
452.0000
Alogp
5.0000

Names

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

Name
Monoglucuronide F
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Monoglucuronide F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Monoglucuronide F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Monoglucuronide f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Monoglucuronide f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleanolic acid 3-O-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oleanolic acid 3-o-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleanolic acid 3-o-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oleanolic acid 3-o-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甜菜; 黑忍冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN CAI; HEI REN DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Beet; BIack HoneysuckIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
108322-31-2
Role
alias
Source
TCMBank
Preferred
No
Name
26020-14-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
26020-14-4
Role
alias
Source
HERB_v2
Preferred
No
Name
26020-14-4
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-(beta-D-Glucopyranuronosyl)oleanolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-(beta-D-Glucopyranuronosyl)oleanolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
C08964
Role
alias
Source
TCMBank
Preferred
No
Name
Calendulaglycoside F
Role
alias
Source
HERB_v2
Preferred
No
Name
Calendulaglycoside F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calenduloside E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calenduloside E
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycoside St-E
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycoside St-E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Momordin Ib
Role
alias
Source
itcmdb_public
Preferred
No
Name
Momordin Ib
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanoic acid 3-O-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Oleanolic acid 3-O-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Oleanolic acid 3-O-monoglucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Oleanolic acid 3-O-monoglucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanolic acid 3-O-monoglucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silphioside F
Role
alias
Source
HERB_v2
Preferred
No
Name
Silphioside F
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-184358RYCU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-184358RYCU
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanolic acid 3-glycosides; !monoglycosides,3-o-beta-d-glucuronopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oleanolic acid 3-glycosides; !monoglycosides,3-o-beta-d-glucuronopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
momordin Ib
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
牛膝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Achyranthes bidentata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Oleanolic acid 3-O-glucuronide甜菜; 黑忍冬TIAN CAI; HEI REN DONGCommon Beet; BIack HoneysuckIe(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid108322-31-226020-14-43-O-(beta-D-Glucopyranuronosyl)oleanolic acid6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acidC08964Calendulaglycoside FCalenduloside EGlycoside St-EMomordin IbOleanoic acid 3-O-glucuronideOleanolic acid 3-O-monoglucuronideSilphioside FUNII-184358RYCUOleanolic acid 3-glycosides; !monoglycosides,3-o-beta-d-glucuronopyranoside牛膝Achyranthes bidentata8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
108322-31-226020-14-4
Herb
HBIN035677HBIN037998HBIN037960
Npass
NPC286347
Tcmid
31752370013707939991
Tcmsp
MOL012519
Sym Map
SMIT13265
Tcm Id
2122
Pub Chem
176079510467390659092
Tcmbank
TCMBANKIN001871TCMBANKIN004392TCMBANKIN056830TCMBANKIN025825TCMBANKIN042353
Etcm Ingredient
Oleanolic acid 3-O-glucuronidemomordin Ib
Itcmdb Generated
ITX-INGREDIENT-54F2453897D8ITX-INGREDIENT-D08457689E9BITX-INGREDIENT-2EC81023E35FITX-INGREDIENT-F2CF68296D57

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
5
In Ch I
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1
Mol Wt
632.835632.8350000000006
Cas Id
108322-31-2
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(=O)O[H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H]) (C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[H])O5)C([H])([H])C6([H])[H])[C@@]46C([H])([H])[H])[C@@]3([H])C1([H])[H]CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)CCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)[O-])O)O)O)C)C)C2C1)C)C(=O)[O-])C
37 Flag
37
C Count
36
Mol Log P
5.150100000000005
N Count
0
O Count
9
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IUCHKMAZAWJNBJ-RCYXVVTDSA-NIUCHKMAZAWJNBJ-UHFFFAOYSA-N
Ob Score
12.84312.84310412.84310402
Suppress
0
Tcm Name
甜菜; 黑忍冬
Tcm Name2
TIAN CAI; HEI REN DONG
Mol2 Path
/TCM_database/2003_3d_all/6473.mol2
Reference
658
Num Hdonors
5
Tcm Name En
Common Beet; BIack HoneysuckIe
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
5
Drug Likeness
0.209
Num Hacceptors
7
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)CC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
Molecule Weight
632.92
Num H Acceptors
9
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
Calendulaglycoside F6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Weight
630.380
Molecular Volume
452
Molecular Weight
630.8 g/mol632.82
Molecular Formula
C36H54O9-2
Molecular Formula
C36H54O9-2C36H56O9
Molecular Formula
C36H56O9
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
154
Fda Maximum Daily Dose (Fdamdd)
0.085
Quantitative Estimate Of Drug Likeness（Qed）
0.209