Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46346
- Core Entity Id
- 89357
- Source Entity Count
- 1
- Preferred Name
- 2beta-hydroxy-8(14),15-isopimaradien-18-oic acid
- Name En
- Pubchem Id
- 162831753
- Smiles Canonical
- C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)C[C@@H](O)C[C@]3(C)[C@@]2(C)CC1
- Molecular Formula
- C21H32O3
- Molecular Weight
- 332.0000
- Inchikey
- WYUULJLHEUELLA-CBTYKJQDSA-N
- Inchi
- InChI=1S/C21H32O3/c1-6-18(2)9-10-20(4)14(11-18)7-8-16-19(3,17(23)24)12-15(22)13-21(16,20)5/h6,11,15-16,22H,1,7-10,12-13H2,2-5H3,(H,23,24)/t15-,16+,18-,19-,20+,21+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0000
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 58.0000
- Molecular Volume
- 254.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2beta-hydroxy-8(14),15-isopimaradien-18-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2beta-hydroxy-8(14),15-isopimaradien-18-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN021428
Etcm Ingredient
2beta-hydroxy-8(14),15-isopimaradien-18-oic acid
Itcmdb Generated
ITX-INGREDIENT-636F9148522CITX-INGREDIENT-C18B6B09E44B
Attributes
Merged source attributes and domain-specific metadata.
Alog P
4
Smiles
[C@@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@]2(C([H])([H])[H])C(=C([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@]3([H])[C@@](C(O[H])=O)(C([H])([H])
[H])C1([H])[H]
37 Flag
37
C Count
21
N Count
0
O Count
3
P Count
0
S Count
0
Tcm Name
松节
Tcm Name2
马尾松Pinus massoniana
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/马尾松Pinus massoniana/Structure/3D/2beta-hydroxy-8(14),15-isopimaradien-18-oic acid .mol2
Tcm Name En
Song jie (pine node)
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Num H Donors
2
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Num H Acceptors
3
Molecular Weight
332.240
Molecular Volume
254
Molecular Weight
332
Molecular Formula
C21H32O3
Molecular Formula
C21H32O3
Num Rotatable Bonds
2
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.728