Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45707
- Core Entity Id
- 88718
- Source Entity Count
- 1
- Preferred Name
- 3beta-O-caffeoyl-2alpha-hydroxytaraxest-12-en-28-oic acid
- Name En
- Pubchem Id
- 162941875
- Smiles Canonical
- C[C@@H]1[C@@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
- Molecular Formula
- C39H54O7
- Molecular Weight
- 635.0000
- Inchikey
- UBXXINDHMLSJFE-WNUPKBDGSA-N
- Inchi
- InChI=1S/C39H54O7/c1-22-14-17-39(34(44)45)19-18-37(6)25(32(39)23(22)2)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-24-8-11-26(40)27(41)20-24/h8-11,13,20,22-23,28-30,32-33,40-42H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+/t22-,23+,28+,29+,30+,32+,33-,36-,37+,38+,39-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 8.0000
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 124.0000
- Molecular Volume
- 457.0000
- Alogp
- 8.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-O-caffeoyl-2alpha-hydroxytaraxest-12-en-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-O-caffeoyl-2alpha-hydroxytaraxest-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丹蔘(鼠尾草)Salvia spp8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN019254
Etcm Ingredient
3beta-O-caffeoyl-2alpha-hydroxytaraxest-12-en-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-321D09FFF2E5ITX-INGREDIENT-8463E0E6E25A
Attributes
Merged source attributes and domain-specific metadata.
Alog P
8
Smiles
c1([H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])
[H])C([H])([H])C4([H])[H])[C@@]4(C(O[H])=O)C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[C@@]2([H])O[H])c([H])c(O[H])c1O[H]
37 Flag
37
C Count
39
N Count
0
O Count
7
P Count
0
S Count
0
Tcm Name
丹蔘(鼠尾草)
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/3beta-O-caffeoyl-2alpha-hydroxytaraxest-12-en-28-oic acid.mol2
Tcm Name En
Salvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
4
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Num H Acceptors
7
Molecular Weight
634.390
Molecular Volume
457
Molecular Weight
635
Molecular Formula
C39H54O7
Molecular Formula
C39H54O7
Num Rotatable Bonds
5
Molecular Polar Surface Area
124
Fda Maximum Daily Dose (Fdamdd)
0.917
Quantitative Estimate Of Drug Likeness（Qed）
0.116