Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40011
- Core Entity Id
- 78969
- Source Entity Count
- 1
- Preferred Name
- Arjunic acid
- Name En
- Pubchem Id
- 11038273
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- XJMYUPJDAFKICJ-PRGATJKRSA-N
- Inchi
- InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C
- Cas Id
- 31298-06-3
- Ob Score
- 16.8620
- Mol Logp
- 5.1752
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3820
- Polar Surface Area
- 98.0000
- Molecular Volume
- 364.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2A,3A, 19A-Trihydroxyolean-12-Ene-28-Oic-Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Arjunic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4Ar,6Ar,6As,6Br,8Ar,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,4ar,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4ar,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2A,3A, 19A-Trihydroxyolean-12-Ene-28-Oic-Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2a,3a,19a-trihydroxyolean-12-ene-28-oic-acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2a,3a,19a-trihydroxyolean-12-ene-28-oic-acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arjunic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arjunic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arjunic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arjunic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
arjunic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
阿江榄仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A JIANG LAN REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2I+/-,3I+/-,19I+/--Trihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2I+/-,3I+/-,19I+/--Trihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha,3alpha,19alpha-Trihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2alpha,3alpha,19alpha-Trihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
308101-62-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
308101-62-4
Role
alias
Source
HERB_v2
Preferred
No
Name
31298-06-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
31298-06-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040758556
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040758556
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjunate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arjunate
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjunic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjunic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arjunic acid, analytical standard
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjunic acid, analytical standard
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arjuntriterpenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjuntriterpenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL515705
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL515705
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301263559
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301263559
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2895
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2895
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL564517
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL564517
Role
alias
Source
HERB_v2
Preferred
No
Name
arjunicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2A,3A, 19A-Trihydroxyolean-12-Ene-28-Oic-Acid(1S,4Ar,6Ar,6As,6Br,8Ar,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid2a,3a,19a-trihydroxyolean-12-ene-28-oic-acid阿江榄仁A JIANG LAN REN(1S,4aR,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid2I+/-,3I+/-,19I+/--Trihydroxyolean-12-en-28-oic acid2alpha,3alpha,19alpha-Trihydroxyolean-12-en-28-oic acid308101-62-431298-06-3AKOS040758556ArjunateArjunic acid, analytical standardArjuntriterpenic acidCHEMBL515705DTXSID301263559HY-N2895SCHEMBL564517arjunicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
31298-06-3
Herb
HBIN003258HBIN005105HBIN005166HBIN016848
Npass
NPC96916
Tcmid
1734218082714441821
Tcmsp
MOL007944MOL008447
Sym Map
SMIT09287SMIT09739SMIT20817
Pub Chem
110382731538551621325844
Tcmbank
TCMBANKIN000130TCMBANKIN040506TCMBANKIN059606
Etcm Ingredient
(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidarjunic acid
Itcmdb Generated
ITX-INGREDIENT-20D88F16817EITX-INGREDIENT-4D0A485343E8ITX-INGREDIENT-A7D99891E86AITX-INGREDIENT-AE39821370DA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22-,23+,27+,28-,29-,30+/m1/s1
Mol Wt
488.7090000000002
Cas Id
31298-06-3
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C
37 Flag
37
C Count
30
Mol Log P
5.175200000000006
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
XJMYUPJDAFKICJ-PRGATJKRSA-NXJMYUPJDAFKICJ-YZTGESMESA-N
Ob Score
16.86216.8620355316.86203626.7306795826.7306826.73068;16.86203626.731
Suppress
0
Tcm Name
阿江榄仁
Tcm Name2
A JIANG LAN REN
Mol2 Path
/TCM_database/2007_3d_all/01734.mol2
Reference
1521, 3064
Num Hdonors
4
Num H Donors
4
Drug Likeness
0.382
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)CC[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C
Molecule Weight
488.78
Num H Acceptors
5
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C
Herb Alias Names
Arjunic acid31298-06-3Arjuntriterpenic acidArjunateSCHEMBL564517CHEMBL515705Arjunic acid, analytical standardHY-N2895AKOS040758556
Molecular Weight
488.350
Molecular Volume
364
Molecular Weight
488.7
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
98
Fda Maximum Daily Dose (Fdamdd)
0.2250.590
Quantitative Estimate Of Drug Likeness（Qed）
0.382