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
- 29213
- Core Entity Id
- 35658
- Source Entity Count
- 1
- Preferred Name
- Patulone
- Name En
- Pubchem Id
- 136803273
- Smiles Canonical
- CC(=CCC1(C2=C(C=C(C1=O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C
- Molecular Formula
- C23H24O6
- Molecular Weight
- 396.4390
- Inchikey
- GFDXATISPULODR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H24O6/c1-12(2)5-7-23(8-6-13(3)4)20-18(11-16(26)22(23)28)29-17-10-14(24)9-15(25)19(17)21(20)27/h5-6,9-11,24-26H,7-8H2,1-4H3
- Isomeric Smiles
- CC(=CCC1(C2=C(C=C(C1=O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6362
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Patulone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Patulone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Patulone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Patulone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金丝梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN SI MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spreading St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金丝梅JIN SI MEISpreading St.John’swort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038964
Tcmid
16718
Pub Chem
136803273
Tcmbank
TCMBANKIN043659
Etcm Ingredient
Patulone
Itcmdb Generated
ITX-INGREDIENT-CF7897D12205
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O6/c1-12(2)5-7-23(8-6-13(3)4)20-18(11-16(26)22(23)28)29-17-10-14(24)9-15(25)19(17)21(20)27/h5-6,9-11,24-26H,7-8H2,1-4H3
Mol Wt
396.4390000000002
Mol Log P
4.636200000000004
In Ch Ikey
GFDXATISPULODR-UHFFFAOYSA-N
Tcm Name
金丝梅
Tcm Name2
JIN SI MEI
Mol2 Path
/TCM_database/2007_3d_all/16730.mol2
Reference
5050
Num Hdonors
3
Tcm Name En
Spreading St.John’swort
Drug Likeness
0.65
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1(C2=C(C=C(C1=O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C
Canonical Smiles
CC(=CCC1(C2=C(C=C(C1=O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C
Molecular Weight
396.160
Molecular Weight
396.4 g/mol
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.131
Quantitative Estimate Of Drug Likeness（Qed）
0.601