Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49035
- Core Entity Id
- 92046
- Source Entity Count
- 1
- Preferred Name
- acetylverticine
- Name En
- Pubchem Id
- 162841368
- Smiles Canonical
- CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)C[C@H]1[C@@H]3CC[C@H]4[C@@H](CN5C[C@@H](C)CC[C@@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12
- Molecular Formula
- C29H47NO4
- Molecular Weight
- 474.0000
- Inchikey
- JIOMVOSJPWJUQT-KHMMYLEXSA-N
- Inchi
- InChI=1S/C29H47NO4/c1-16-5-8-27-29(4,33)23-7-6-19-20(22(23)15-30(27)14-16)12-24-21(19)13-26(32)25-11-18(34-17(2)31)9-10-28(24,25)3/h16,18-27,32-33H,5-15H2,1-4H3/t16-,18-,19+,20+,21-,22-,23-,24-,25+,26-,27+,28+,29-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0000
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 70.0000
- Molecular Volume
- 352.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
acetylverticine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
acetylverticine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN030270
Etcm Ingredient
acetylverticine
Itcmdb Generated
ITX-INGREDIENT-09AF350E3134ITX-INGREDIENT-7221C90E497C
Attributes
Merged source attributes and domain-specific metadata.
Alog P
4
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])O[H])[C@
]3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])[C@@]6(O[H])[H])[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
4
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/acetylverticine.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
2
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Num H Acceptors
5
Molecular Weight
473.350
Molecular Volume
352
Molecular Weight
474
Molecular Formula
C29H47NO4
Molecular Formula
C29H47NO4
Num Rotatable Bonds
2
Molecular Polar Surface Area
70
Fda Maximum Daily Dose (Fdamdd)
0.570
Quantitative Estimate Of Drug Likeness（Qed）
0.557