Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49408
- Core Entity Id
- 92419
- Source Entity Count
- 1
- Preferred Name
- cycloartane-3,24-dione
- Name En
- Pubchem Id
- 129829851
- Smiles Canonical
- CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 441.0000
- Inchikey
- UMXQMWZSVMNHGK-LJTVJKSTSA-N
- Inchi
- InChI=1S/C30H48O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19-21,23-24H,8-18H2,1-7H3/t20-,21-,23-,24+,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.0000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 34.0000
- Molecular Volume
- 350.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
cycloartane-3,24-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cycloartane-3,24-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN031538
Etcm Ingredient
cycloartane-3,24-dione
Itcmdb Generated
ITX-INGREDIENT-ACAF5F930C21ITX-INGREDIENT-EB5360857EAB
Attributes
Merged source attributes and domain-specific metadata.
Alog P
7
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(=O)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])C1=O
37 Flag
37
C Count
30
N Count
0
O Count
2
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/cycloartane-3,24-dione.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
0
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
2
Molecular Weight
440.370
Molecular Volume
350
Molecular Weight
441
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
5
Molecular Polar Surface Area
34
Fda Maximum Daily Dose (Fdamdd)
0.463
Quantitative Estimate Of Drug Likeness（Qed）
0.440