Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31956
- Core Entity Id
- 38710
- Source Entity Count
- 1
- Preferred Name
- Roburic acid
- Name En
- Pubchem Id
- 12315005
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- RPPYCVULPFKBOG-CSHKLQQTSA-N
- Inchi
- InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C
- Cas Id
- 6812-81-3
- Ob Score
- 9.2630
- Mol Logp
- 8.2848
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4460
- Polar Surface Area
- 37.0000
- Molecular Volume
- 345.0000
- Alogp
- 8.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Roburic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Roburic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Roburic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Roburic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Roburic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-((1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-Hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6812-81-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6812-81-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132851
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132851
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3289101
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3289101
Role
alias
Source
HERB_v2
Preferred
No
Name
Robate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Robate
Role
alias
Source
HERB_v2
Preferred
No
Name
Robic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Robic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roburic-acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Roburic-acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
roburicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-((1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-Hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl)propanoic acid3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid6812-81-3CHEBI:132851CHEMBL3289101RobateRobic acidRoburic-acidroburicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
6812-81-3
Herb
HBIN042355
Npass
NPC107039
Tcmid
1884627068
Tcmsp
MOL000642
Sym Map
SMIT03193SMIT17488
Tcm Id
1093
Pub Chem
12315005
Tcmbank
TCMBANKIN046690
Etcm Ingredient
Roburic acid
Itcmdb Generated
ITX-INGREDIENT-17593938D6A7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
Mol Wt
440.7120000000002
Cas Id
6812-81-3
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C
37 Flag
37
C Count
29
Mol Log P
8.284800000000006
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
RPPYCVULPFKBOG-CSHKLQQTSA-N
Ob Score
9.2639.263113819.263114
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/18861.mol2
Reference
660
Num Hdonors
1
Num H Donors
1
Drug Likeness
0.446
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C
Molecule Weight
428.77
Num H Acceptors
2
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C
Herb Alias Names
6812-81-33-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acidCHEMBL3289101CHEBI:1328513-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acidRobateRoburic-acidRobic acid3-((1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-Hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl)propanoic acid
Molecular Weight
428.370
Molecular Volume
345
Molecular Weight
440.7
Molecular Formula
C29H48O2
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
4
Num Rotatable Bonds
6
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.527
Quantitative Estimate Of Drug Likeness（Qed）
0.432