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
- 45031
- Core Entity Id
- 88042
- Source Entity Count
- 1
- Preferred Name
- acetylebeiedinone
- Name En
- Pubchem Id
- 162828941
- 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]4[C@@H](C)[C@H]5CC[C@H](C)CN5C[C@H]4[C@@H]3C[C@@H]12
- Molecular Formula
- C29H45NO3
- Molecular Weight
- 456.0000
- Inchikey
- ZILQFEMATLERQN-QECDWMNOSA-N
- Inchi
- InChI=1S/C29H45NO3/c1-16-5-8-27-17(2)20-6-7-21-22(24(20)15-30(27)14-16)12-25-23(21)13-28(32)26-11-19(33-18(3)31)9-10-29(25,26)4/h16-17,19-27H,5-15H2,1-4H3/t16-,17+,19-,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
- 2
- Drug Likeness
- Polar Surface Area
- 47.0000
- Molecular Volume
- 341.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
acetylebeiedinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acetylebeiedinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN017072
Etcm Ingredient
acetylebeiedinone
Itcmdb Generated
ITX-INGREDIENT-50FD46106429ITX-INGREDIENT-7A302574BA90
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@@]3(C([H])([H])[H])[H])[C@]
3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6=O)[C@]6([H])C([H])([H])[C@]1(OC(C([H])([H])[H])=O)[H]
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/acetylebeiedinone.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
455.340
Molecular Volume
341
Molecular Weight
456
Molecular Formula
C29H45NO3
Molecular Formula
C29H45NO3
Num Rotatable Bonds
2
Molecular Polar Surface Area
47
Fda Maximum Daily Dose (Fdamdd)
0.809
Quantitative Estimate Of Drug Likeness（Qed）
0.501