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
- 49052
- Core Entity Id
- 92063
- Source Entity Count
- 1
- Preferred Name
- 3beta-O-caffeoyl-2alpha-hydroxyolean-12-en-28-oic acid
- Name En
- Pubchem Id
- 162849257
- Smiles Canonical
- CC1(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]2C1
- Molecular Formula
- C39H54O7
- Molecular Weight
- 635.0000
- Inchikey
- RXPXPIXYLTUYHE-NKEJTZRQSA-N
- Inchi
- InChI=1S/C39H54O7/c1-34(2)16-18-39(33(44)45)19-17-37(6)24(25(39)21-34)10-12-30-36(5)22-28(42)32(35(3,4)29(36)14-15-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-11,13,20,25,28-30,32,40-42H,12,14-19,21-22H2,1-7H3,(H,44,45)/b13-9+/t25-,28-,29-,30-,32+,36+,37-,38-,39+/m1/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
- 459.0000
- Alogp
- 8.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-O-caffeoyl-2alpha-hydroxyolean-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-O-caffeoyl-2alpha-hydroxyolean-12-en-28-oic acid
Role
preferred
Source
ETCM_v2
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
TCMBANKIN030339
Etcm Ingredient
3beta-O-caffeoyl-2alpha-hydroxyolean-12-en-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-1EEF85A40C9AITX-INGREDIENT-CB14B7B07B8F
Attributes
Merged source attributes and domain-specific metadata.
Alog P
8
Smiles
c1([H])c([H])c(\C([H])=C([H])\C(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[
C@@]3(C(O[H])=O)C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C2(C([H])([H])[H])C([H])([H])[H])=O)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-hydroxyolean-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
459
Molecular Weight
635
Molecular Formula
C39H54O7
Molecular Formula
C39H54O7
Num Rotatable Bonds
5
Molecular Polar Surface Area
124
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.115