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: 12Ingredient: 1Reference: 1Target: 7Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 297
- Core Entity Id
- 2853
- Source Entity Count
- 1
- Preferred Name
- Arjunolic acid
- Name En
- Pubchem Id
- 73641
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- RWNHLTKFBKYDOJ-DDHMHSPCSA-N
- Inchi
- InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/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)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
- Cas Id
- 465-00-9
- Ob Score
- 23.2160
- Mol Logp
- 5.1768
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4020
- Polar Surface Area
- 98.0000
- Molecular Volume
- 369.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,23-trihydroxy-12-oleanen-28-oic acid; (2alpha,3beta)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3,23-trihydroxy-12-oleanen-28-oic acid; (2alpha,3beta)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arjunolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arjunolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arjunolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arjunolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
arjunolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2alpha,3beta)-2,3,23-trihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2alpha,3beta)-2,3,23-trihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2alpha,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2alpha,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(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-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(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-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(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-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,23-Trihydroxyolean-12-en-28-oic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,23-Trihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,23-Trihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2alpha,3beta-24-trihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha,3beta-24-trihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-00-9
Role
alias
Source
HERB_v2
Preferred
No
Name
465-00-9
Role
alias
Source
TCMBank
Preferred
No
Name
465-00-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS046611
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:68381
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68381
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464466
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464466
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80963583
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80963583
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 2,3,23-trihydroxy-, (2.alpha.,3.beta.,4.alpha.)-
Role
alias
Source
TCMBank
Preferred
No
Name
arjunolic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Hyptatic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hyptatic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hyptatic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4As,6Ar,6As,6Br,8Ar,9R,10S,11R,12Ar,14Bs)-10,11-Dihydroxy-2,2,6A,6B,9,12A-Hexamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-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
(4as,6ar,6as,6br,8ar,9r,10s,11r,12ar,14bs)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-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
(4aS,6aR,6aS,6bR,8aR,9R,10S,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-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
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-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040738589
Role
alias
Source
HERB_v2
Preferred
No
Name
B2703-092741
Role
alias
Source
HERB_v2
Preferred
No
Name
BCP22887
Role
alias
Source
HERB_v2
Preferred
No
Name
CEA51934
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181177
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-016593
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS004491897
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR003288841
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3,23-trihydroxy-12-oleanen-28-oic acid; (2alpha,3beta)-form(2alpha,3beta)-2,3,23-trihydroxyolean-12-en-28-oic acid(2alpha,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(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-carboxylic acid2,3,23-Trihydroxyolean-12-en-28-oic acid2alpha,3beta-24-trihydroxyolean-12-en-28-oic acid465-00-9AIDS046611CHEBI:68381CHEMBL464466DTXSID80963583Olean-12-en-28-oic acid, 2,3,23-trihydroxy-, (2.alpha.,3.beta.,4.alpha.)-Hyptatic Acid(4As,6Ar,6As,6Br,8Ar,9R,10S,11R,12Ar,14Bs)-10,11-Dihydroxy-2,2,6A,6B,9,12A-Hexamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid(4aS,6aR,6aS,6bR,8aR,9R,10S,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-carboxylic acid10,11-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-carboxylic acidAKOS040738589B2703-092741BCP22887CEA51934CHEBI:181177Compound NP-016593MLS004491897SMR003288841
Cross References
Trusted external identifiers retained for this final record.
Cas
465-00-9
Hit
C0922
Herb
HBIN003815HBIN016850HBIN029884HBIN010241
Npass
NPC231063NPC281236NPC317298
Tcmid
1736335793912633327
Tcmsp
MOL007254MOL012346
Sym Map
SMIT08723SMIT24563SMIT13109
Tcm Id
9007
Pub Chem
73641568411465320146
Tcmbank
TCMBANKIN042698TCMBANKIN059608TCMBANKIN001896
Etcm Ingredient
arjunolic acid
Itcmdb Generated
ITX-INGREDIENT-3A3E6288BF34ITX-INGREDIENT-47C45739290E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
Mol Wt
488.7090000000002
Cas Id
465-00-9
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
37 Flag
37
C Count
30
Mol Log P
5.176800000000006
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
RWNHLTKFBKYDOJ-DDHMHSPCSA-N
Ob Score
23.21623.21613923.21613925
Suppress
0
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/凌霄花/Campsis grandiflora/structure/arjunolic acid.mol2
Num Hdonors
4
Num H Donors
4
Drug Likeness
0.402
Num Hacceptors
4
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)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
Molecule Weight
488.78
Num H Acceptors
5
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
Molecular Weight
488.350
Molecular Volume
369
Molecular Weight
488.7
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
98
Fda Maximum Daily Dose (Fdamdd)
0.872
Quantitative Estimate Of Drug Likeness（Qed）
0.402