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
- 19445
- Core Entity Id
- 24795
- Source Entity Count
- 1
- Preferred Name
- Fritillebinide b
- Name En
- Pubchem Id
- 162885297
- Smiles Canonical
- CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC45COC(O5)C6CC78CCC9C(CCCC9(C7CCC6C8)C)(C)C)C
- Molecular Formula
- C42H66O4
- Molecular Weight
- 634.9860
- Inchikey
- SYDUXPBOZNFOTN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C42H66O4/c1-26(43)45-34-15-18-39(7)31(37(34,4)5)14-20-41-22-28(10-12-33(39)41)42(24-41)25-44-35(46-42)29-23-40-19-13-30-36(2,3)16-8-17-38(30,6)32(40)11-9-27(29)21-40/h27-35H,8-25H2,1-7H3
- Isomeric Smiles
- CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC45COC(O5)C6CC78CCC9C(CCCC9(C7CCC6C8)C)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.1215
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fritillebinide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebinide B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fritillebinide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fritillebinide b
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
CHEBI:229122
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229122
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5',5',9'-trimethyl-2-(5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5',5',9'-trimethyl-2-(5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
fritillebinide b
Role
alias
Source
TCMBank
Preferred
No
Name
Fritillebinide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebinide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fritillebinide c
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
紫花鄂北贝母ZI HUA E BEI BEI MUPurpleflower FritillaryCHEBI:229122[5',5',9'-trimethyl-2-(5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl] acetateFritillebinide C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026782HBIN026783
Npass
NPC294882NPC10108
Tcmid
79657966
Pub Chem
16288529710215732124883683
Tcmbank
TCMBANKIN015897TCMBANKIN059031TCMBANKIN049201
Etcm Ingredient
Fritillebinide BFritillebinide C
Itcmdb Generated
ITX-INGREDIENT-78FA70C7DCA8ITX-INGREDIENT-A0408B04DB21ITX-INGREDIENT-003F3CFE0FAC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H66O4/c1-26(43)45-34-15-18-39(7)31(37(34,4)5)14-20-41-22-28(10-12-33(39)41)42(24-41)25-44-35(46-42)29-23-40-19-13-30-36(2,3)16-8-17-38(30,6)32(40)11-9-27(29)21-40/h27-35H,8-25H2,1-7H3
Mol Wt
634.9860000000002
Smiles
CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC45COC(O5)C6CC78CCC9C(CCCC9(C7CCC6C8)C)(C)C)C
Mol Log P
10.1215
In Ch Ikey
SYDUXPBOZNFOTN-UHFFFAOYSA-N
Tcm Name
紫花鄂北贝母
Tcm Name2
ZI HUA E BEI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/07966.mol2
Reference
906
Num Hdonors
0
Tcm Name En
Purpleflower Fritillary
Drug Likeness
0.284
Num Hacceptors
4
Isomeric Smiles
CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC45COC(O5)C6CC78CCC9C(CCCC9(C7CCC6C8)C)(C)C)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC45COC(O5)C6CC78CCC9C(CCCC9(C7CCC6C8)C)(C)C)C
Herb Alias Names
CHEBI:229122[5',5',9'-trimethyl-2-(5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl] acetate
Molecular Weight
634.500
Molecular Weight
635 g/mol
Molecular Formula
C42H66O4
Molecular Formula
C42H66O4
Molecular Formula
C42H66O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.909
Quantitative Estimate Of Drug Likeness（Qed）
0.284