Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49201
- Core Entity Id
- 92212
- Source Entity Count
- 1
- Preferred Name
- 24(E)-ethylidenecycloarta-3a-ol
- Name En
- Pubchem Id
- 163069924
- Smiles Canonical
- C/C=C(\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
- Molecular Formula
- C32H54O
- Molecular Weight
- 455.0000
- Inchikey
- XRENWQMYTMSDJI-GXKJLKSASA-N
- Inchi
- InChI=1S/C32H54O/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h9,21-22,24-27,33H,10-20H2,1-8H3/b23-9+/t22-,24-,25-,26+,27-,29-,30+,31-,32+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 8.0000
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 20.0000
- Molecular Volume
- 378.0000
- Alogp
- 8.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24(E)-ethylidenecycloarta-3a-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24(e)-ethylidenecycloarta-3a-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN030866
Etcm Ingredient
24(e)-ethylidenecycloarta-3a-ol
Itcmdb Generated
ITX-INGREDIENT-65D623E5ADB6ITX-INGREDIENT-808CD915758A
Attributes
Merged source attributes and domain-specific metadata.
Alog P
8
Smiles
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])[H])\C([H])(C([H])([H])[H])C([H
])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])[H]
37 Flag
37
C Count
32
N Count
0
O Count
1
P Count
0
S Count
0
Tcm Name
拳蔘
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/拳蔘/Structure/24(E)-ethylidenecycloarta-3a-ol.mol2
Tcm Name En
Polygonum bistorta
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
1
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
1
Molecular Weight
454.420
Molecular Volume
378
Molecular Weight
455
Molecular Formula
C32H54O
Molecular Formula
C32H54O
Num Rotatable Bonds
5
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.411