Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35886
- Core Entity Id
- 43076
- Source Entity Count
- 1
- Preferred Name
- Triterpenic acid
- Name En
- Pubchem Id
- 56600659
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC6C(C5CCC4(C3(CC2)C)C)(COC(O6)C7=CC=C(O7)CO)C)C)C(=O)O
- Molecular Formula
- C36H52O6
- Molecular Weight
- 580.8060
- Inchikey
- CKXDFPDSNPBCNK-IZPLIOELSA-N
- Inchi
- InChI=1S/C36H52O6/c1-21(2)23-11-16-36(31(38)39)18-17-34(5)24(29(23)36)8-10-27-32(3)14-13-28-33(4,26(32)12-15-35(27,34)6)20-40-30(42-28)25-9-7-22(19-37)41-25/h7,9,23-24,26-30,37H,1,8,10-20H2,2-6H3,(H,38,39)/t23-,24+,26+,27+,28-,29+,30+,32-,33-,34+,35+,36-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(CO[C@H](O6)C7=CC=C(O7)CO)C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.9082
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Triterpenic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Triterpenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Triterpenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triterpenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
triterpenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047225
Tcmid
24408
Sym Map
SMIT27325
Tcm Id
340
Pub Chem
56600659
Tcmbank
TCMBANKIN011081
Itcmdb Generated
ITX-INGREDIENT-3AF2EC29B85C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H52O6/c1-21(2)23-11-16-36(31(38)39)18-17-34(5)24(29(23)36)8-10-27-32(3)14-13-28-33(4,26(32)12-15-35(27,34)6)20-40-30(42-28)25-9-7-22(19-37)41-25/h7,9,23-24,26-30,37H,1,8,10-20H2,2-6H3,(H,38,39)/t23-,24+,26+,27+,28-,29+,30+,32-,33-,34+,35+,36-/m0/s1
Mol Wt
580.8060000000004
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC6C(C5CCC4(C3(CC2)C)C)(COC(O6)C7=CC=C(O7)CO)C)C)C(=O)O
Mol Log P
7.908200000000011
Version
v2
In Ch Ikey
CKXDFPDSNPBCNK-IZPLIOELSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.352
Num Hacceptors
5
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(CO[C@H](O6)C7=CC=C(O7)CO)C)C)C(=O)O
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC6C(C5CCC4(C3(CC2)C)C)(COC(O6)C7=CC=C(O7)CO)C)C)C(=O)O
Molecular Weight
0
Molecular Formula
C36H52O6
Molecular Formula
C36H52O6
Num Rotatable Bonds
4