Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11436
- Core Entity Id
- 15879
- Source Entity Count
- 1
- Preferred Name
- Arjunicacid-28-o-glucoside
- Name En
- Pubchem Id
- 52951052
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
- Molecular Formula
- C36H58O10
- Molecular Weight
- 650.8500
- Inchikey
- CJHYKSSBQRABTM-XJWBRSAFSA-N
- Inchi
- InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4353
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
28-O-Β-D-Xylopyranosyl-(1 → 3 )-O-Α-L-Rhamnopyranosyl-(1 → 2)-Β-D-Glucopyranosyl(1→6 )-Β-D-Glucopyranoside Arjunolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
28-O-β-D-xylopyranosyl-(1 → 3 )-O-α-L-rhamnopyranosyl-(1 → 2)-β-D-glucopyranosyl(1→6 )-β-D-glucopyranoside arjunolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arjunic acid-28-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arjunic acid-28-O-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arjunicacid-28-O-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arjunicacid-28-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arjunicacid-28-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
玫瑰花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI GUI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rugose Rose Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynoside
Role
alias
Source
HERB_v2
Preferred
No
Name
62369-72-6
Role
alias
Source
HERB_v2
Preferred
No
Name
62369-72-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arjunglucoside II
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjunglucoside II
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67948
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67948
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3907306
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3907306
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901316386
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901316386
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8872
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8872
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21571936
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21571936
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
arjunolic acid-28-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
arjunolic acid-28-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
28-O-Β-D-Xylopyranosyl-(1 → 3 )-O-Α-L-Rhamnopyranosyl-(1 → 2)-Β-D-Glucopyranosyl(1→6 )-Β-D-Glucopyranoside Arjunolic AcidArjunic acid-28-O-glucoside玫瑰花MEI GUI HUARugose Rose Flower2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynoside62369-72-6Arjunglucoside IICHEBI:67948CHEMBL3907306DTXSID901316386HY-N8872SCHEMBL21571936[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylatearjunolic acid-28-O-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005081HBIN016849
Npass
NPC150147
Tcmid
173539946
Sym Map
SMIT14382SMIT20813
Pub Chem
52951052
Tcmbank
TCMBANKIN017527TCMBANKIN059609
Etcm Ingredient
Arjunic acid-28-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-0F90B1CE2171ITX-INGREDIENT-253EA67F9A3DITX-INGREDIENT-5862D6CCFD17ITX-INGREDIENT-EE1DB68C2FD0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1
Mol Wt
650.8500000000001
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Mol Log P
2.435300000000002
Version
v1,v2v2
In Ch Ikey
CJHYKSSBQRABTM-XJWBRSAFSA-N
Suppress
0
Tcm Name
玫瑰花
Tcm Name2
MEI GUI HUA
Mol2 Path
/TCM_database/2007_3d_all/01735.mol2
Reference
660
Num Hdonors
7
Tcm Name En
Rugose Rose Flower
Drug Likeness
0.177
Num Hacceptors
10
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Herb Alias Names
Arjunglucoside II62369-72-6[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynosidearjunolic acid-28-O-glucosideCHEMBL3907306SCHEMBL21571936CHEBI:67948DTXSID901316386HY-N8872
Molecular Weight
650.400
Molecule Formula
C36H58O10
Molecular Formula
C36H58O10
Molecular Formula
C36H58O10
Molecular Formula
C36H58O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.750
Quantitative Estimate Of Drug Likeness（Qed）
0.177