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
- 29552
- Core Entity Id
- 36029
- Source Entity Count
- 1
- Preferred Name
- Petisidine
- Name En
- Pubchem Id
- 10251938
- Smiles Canonical
- CC1CC(=NC1)C(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C
- Molecular Formula
- C27H41NO3
- Molecular Weight
- 427.6290
- Inchikey
- GUZJOYUPXPLIPY-HTFUOVQASA-N
- Inchi
- InChI=1S/C27H41NO3/c1-15-11-23(28-14-15)25(31)16(2)19-5-6-20-18-13-24(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h15-22,29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,26-,27-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=NC1)C(=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
- Cas Id
- 79805-74-6
- Ob Score
- Mol Logp
- 4.8712
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Petisidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Petisidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Petisidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
桃贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAO BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peach Fritillary*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桃贝母TAO BEI MUPeach Fritillary*
Cross References
Trusted external identifiers retained for this final record.
Cas
79805-74-6
Herb
HBIN039365
Tcmid
17006
Tcm Id
1931
Pub Chem
10251938
Tcmbank
TCMBANKIN039225
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H41NO3/c1-15-11-23(28-14-15)25(31)16(2)19-5-6-20-18-13-24(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h15-22,29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,26-,27-/m1/s1
Mol Wt
427.6290000000002
Cas Id
79805-74-6
Mol Log P
4.871200000000006
In Ch Ikey
GUZJOYUPXPLIPY-HTFUOVQASA-N
Tcm Name
桃贝母
Tcm Name2
TAO BEI MU
Mol2 Path
/TCM_database/2007_3d_all/17020.mol2
Reference
1521, 3613
Num Hdonors
1
Tcm Name En
Peach Fritillary*
Drug Likeness
0.699
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC(=NC1)C(=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
Canonical Smiles
CC1CC(=NC1)C(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C
Molecular Weight
427.62
Molecular Formula
C27H41NO3
Num Rotatable Bonds
3