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
- 29666
- Core Entity Id
- 36159
- Source Entity Count
- 1
- Preferred Name
- Philadelphinone
- Name En
- Pubchem Id
- 10961055
- Smiles Canonical
- CC(=CC(=O)OCCC1(CCC2(O1)C3(C(C(C4C2(O4)C)O)C(CCC3=O)(C)C)C)C)C
- Molecular Formula
- C25H38O6
- Molecular Weight
- 434.5730
- Inchikey
- XNBKYMZRNPITHX-RNOXGXGDSA-N
- Inchi
- InChI=1S/C25H38O6/c1-15(2)14-17(27)29-13-12-22(5)10-11-25(31-22)23(6)16(26)8-9-21(3,4)19(23)18(28)20-24(25,7)30-20/h14,18-20,28H,8-13H2,1-7H3/t18-,19+,20-,22-,23+,24-,25+/m0/s1
- Isomeric Smiles
- CC(=CC(=O)OCC[C@@]1(CC[C@@]2(O1)[C@]3([C@H]([C@@H]([C@H]4[C@@]2(O4)C)O)C(CCC3=O)(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7374
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Philadelphinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Philadelphinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Philadelphinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
费城飞蓬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI CHENG FEI PENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Philadelphia Fleabane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
费城飞蓬FEI CHENG FEI PENGPhiladelphia Fleabane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039540
Npass
NPC153957
Tcmid
17128
Pub Chem
10961055
Tcmbank
TCMBANKIN050094
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H38O6/c1-15(2)14-17(27)29-13-12-22(5)10-11-25(31-22)23(6)16(26)8-9-21(3,4)19(23)18(28)20-24(25,7)30-20/h14,18-20,28H,8-13H2,1-7H3/t18-,19+,20-,22-,23+,24-,25+/m0/s1
Mol Wt
434.5730000000003
Mol Log P
3.737400000000003
In Ch Ikey
XNBKYMZRNPITHX-RNOXGXGDSA-N
Tcm Name
费城飞蓬
Tcm Name2
FEI CHENG FEI PENG
Mol2 Path
/TCM_database/2007_3d_all/17142.mol2
Reference
4338
Num Hdonors
1
Tcm Name En
Philadelphia Fleabane
Drug Likeness
0.412
Num Hacceptors
6
Isomeric Smiles
CC(=CC(=O)OCC[C@@]1(CC[C@@]2(O1)[C@]3([C@H]([C@@H]([C@H]4[C@@]2(O4)C)O)C(CCC3=O)(C)C)C)C)C
Canonical Smiles
CC(=CC(=O)OCCC1(CCC2(O1)C3(C(C(C4C2(O4)C)O)C(CCC3=O)(C)C)C)C)C
Molecular Weight
434.6 g/mol
Molecular Formula
C25H38O6
Num Rotatable Bonds
4