Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40789
- Core Entity Id
- 83800
- Source Entity Count
- 1
- Preferred Name
- acetylpuqietinone
- Name En
- Pubchem Id
- 162887193
- Smiles Canonical
- CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC[C@H](C)CN4C)[C@H]3CC[C@@H]12
- Molecular Formula
- C29H47NO3
- Molecular Weight
- 458.0000
- Inchikey
- MKDGDORBNBGJDY-AUNORYSMSA-N
- Inchi
- InChI=1S/C29H47NO3/c1-17-6-11-27(30(5)16-17)18(2)21-7-8-23-22(21)9-10-25-24(23)15-28(32)26-14-20(33-19(3)31)12-13-29(25,26)4/h17-18,20-27H,6-16H2,1-5H3/t17-,18-,20-,21+,22+,23+,24-,25-,26+,27+,29+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0000
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 47.0000
- Molecular Volume
- 346.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
acetylpuqietinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acetylpuqietinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fritillaria delavayi
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN BEI MU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川贝母Fritillaria delavayiCHUAN BEI MU
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN002335
Etcm Ingredient
acetylpuqietinone
Itcmdb Generated
ITX-INGREDIENT-269528C4403EITX-INGREDIENT-8E1AA4849956
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@](C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])N(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[
H])C([H])([H])C3([H])[H])[C@@]34[H])([H])[C@@]4([H])C([H])([H])C5=O)[C@]5([H])C([H])([H])[C@@]1([H])OC(C([H])([H])[H])=O
37 Flag
37
C Count
29
N Count
1
O Count
3
P Count
0
S Count
0
Tcm Name
川贝母
Tcm Name2
Fritillaria delavayi
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/川贝母/Fritillaria delavayi/Structure/acetylpuqietinone.mol2
Tcm Name En
CHUAN BEI MU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Num H Donors
0
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Num H Acceptors
4
Molecular Weight
457.360
Molecular Volume
346
Molecular Weight
458
Molecular Formula
C29H47NO3
Molecular Formula
C29H47NO3
Num Rotatable Bonds
4
Molecular Polar Surface Area
47
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.508