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
- 19439
- Core Entity Id
- 24788
- Source Entity Count
- 1
- Preferred Name
- Fritillebicacid
- Name En
- Pubchem Id
- 101682665
- Smiles Canonical
- CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)O)C
- Molecular Formula
- C22H34O4
- Molecular Weight
- 362.5100
- Inchikey
- KKBIKHQVYAXMFD-RMGCFARWSA-N
- Inchi
- InChI=1S/C22H34O4/c1-13(23)26-18-8-9-21(4)16(20(18,2)3)7-10-22-11-14(5-6-17(21)22)15(12-22)19(24)25/h14-18H,5-12H2,1-4H3,(H,24,25)/t14-,15-,16-,17+,18-,21-,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)O)C
- Cas Id
- 170663-50-0
- Ob Score
- Mol Logp
- 4.6616
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fritillebic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fritillebicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fritillebicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fritillebicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
湖北贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU BEI BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hupeh Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
fritillebic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Fritillebic acid湖北贝母HU BEI BEI MUHupeh Fritillary
Cross References
Trusted external identifiers retained for this final record.
Cas
170663-50-0
Herb
HBIN026776
Npass
NPC215158
Tcmid
7959
Sym Map
SMIT23987
Tcm Id
4302
Pub Chem
101682665
Tcmbank
TCMBANKIN015413TCMBANKIN024732
Etcm Ingredient
Fritillebic acid
Itcmdb Generated
ITX-INGREDIENT-45CCF4DCA891ITX-INGREDIENT-79BAEE459005ITX-INGREDIENT-E6EF52A1ECEB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H34O4/c1-13(23)26-18-8-9-21(4)16(20(18,2)3)7-10-22-11-14(5-6-17(21)22)15(12-22)19(24)25/h14-18H,5-12H2,1-4H3,(H,24,25)/t14-,15-,16-,17+,18-,21-,22+/m1/s1
Mol Wt
362.5100000000001
Cas Id
170663-50-0
Smiles
CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)O)C
Mol Log P
4.661600000000004
Version
v2
In Ch Ikey
KKBIKHQVYAXMFD-RMGCFARWSA-N
Suppress
0
Tcm Name
湖北贝母
Tcm Name2
HU BEI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/07960.mol2
Reference
2182
Num Hdonors
1
Tcm Name En
Hupeh Fritillary
Drug Likeness
0.726
Num Hacceptors
3
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)O)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)O)C
Molecular Weight
362.250
Molecular Weight
362.5
Molecular Formula
C22H34O4
Molecular Formula
C22H34O4
Molecular Formula
C22H34O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.877
Quantitative Estimate Of Drug Likeness（Qed）
0.726