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
- 19447
- Core Entity Id
- 24797
- Source Entity Count
- 1
- Preferred Name
- Fritillebinide d
- Name En
- Pubchem Id
- 45044149
- Smiles Canonical
- CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(=NO)C(=O)C5(C)C)C)C)C
- Molecular Formula
- C30H49NO2
- Molecular Weight
- 455.7270
- Inchikey
- HBQJTIRACWIIGL-GVWXZGDLSA-N
- Inchi
- InChI=1S/C30H49NO2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31-33)25(32)26(3,4)22(28)12-14-30(23,29)8/h18-20,22-24,33H,9-17H2,1-8H3/b31-21-/t19-,20?,22-,23?,24+,27?,28?,29+,30?/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CCC2([C@H]1C3CCC4C([C@@]3(CC2)C)(CC[C@@H]5C4(C/C(=N/O)/C(=O)C5(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.7530
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fritillebinide D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fritillebinide D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebinide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fritillebinide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫花鄂北贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HUA E BEI BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purpleflower Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-HYDROXIMINOLUPAN-3-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-HYDROXIMINOLUPAN-3-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024419765
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024419765
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫花鄂北贝母ZI HUA E BEI BEI MUPurpleflower Fritillary2-HYDROXIMINOLUPAN-3-ONEAKOS024419765
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026784
Tcmid
79677968
Pub Chem
45044149
Tcmbank
TCMBANKIN020159
Etcm Ingredient
Fritillebinide D
Itcmdb Generated
ITX-INGREDIENT-6C945B2CD403ITX-INGREDIENT-AE6B76649162
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H49NO2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31-33)25(32)26(3,4)22(28)12-14-30(23,29)8/h18-20,22-24,33H,9-17H2,1-8H3/b31-21-/t19-,20?,22-,23?,24+,27?,28?,29+,30?/m0/s1
Mol Wt
455.7270000000003
Mol Log P
7.753000000000009
In Ch Ikey
HBQJTIRACWIIGL-GVWXZGDLSA-N
Tcm Name
紫花鄂北贝母
Tcm Name2
ZI HUA E BEI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/07968.mol2
Reference
4806
Num Hdonors
1
Tcm Name En
Purpleflower Fritillary
Drug Likeness
0.324
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@@H]1CCC2([C@H]1C3CCC4C([C@@]3(CC2)C)(CC[C@@H]5C4(C/C(=N/O)/C(=O)C5(C)C)C)C)C
Canonical Smiles
CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(=NO)C(=O)C5(C)C)C)C)C
Herb Alias Names
2-HYDROXIMINOLUPAN-3-ONEAKOS024419765
Molecular Weight
692.500
Molecular Formula
C44H68O6
Molecular Formula
C30H49NO2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.275