Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19437
- Core Entity Id
- 24786
- Source Entity Count
- 1
- Preferred Name
- Fritillaziebinol
- Name En
- Pubchem Id
- 24893863
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CCl)O)C)C
- Molecular Formula
- C20H33ClO
- Molecular Weight
- 324.9360
- Inchikey
- BOHSULPVIZQJSM-FROUJECJSA-N
- Inchi
- InChI=1S/C20H33ClO/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,22H,4-13H2,1-3H3/t14?,15-,16?,18?,19?,20+/m1/s1
- Isomeric Smiles
- CC1(CCCC2([C@@H]1CCC34C2CCC(C3)[C@](C4)(CCl)O)C)C
- Cas Id
- Ob Score
- 15.0110
- Mol Logp
- 5.3891
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fritillaziebinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fritillaziebinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillaziebinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fritillaziebinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fritillaziebinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fritillaziebinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fritillaziebinol
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026774
Npass
NPC63941
Tcmid
7957
Tcmsp
MOL008399MOL009274
Sym Map
SMIT00728
Pub Chem
24893863
Tcmbank
TCMBANKIN046968
Etcm Ingredient
Fritillaziebinol
Itcmdb Generated
ITX-INGREDIENT-BB5AD7947748
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H33ClO/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,22H,4-13H2,1-3H3/t14?,15-,16?,18?,19?,20+/m1/s1
Mol Wt
324.936
Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CCl)O)C)C
Mol Log P
5.389100000000006
Version
v1,v2
In Ch Ikey
BOHSULPVIZQJSM-FROUJECJSA-N
Ob Score
15.01115.0113586115.011359
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/3146.mol2
Reference
833
Num Hdonors
1
Drug Likeness
0.641
Num Hacceptors
1
Isomeric Smiles
CC1(CCCC2([C@@H]1CCC34C2CCC(C3)[C@](C4)(CCl)O)C)C
Molecule Weight
324.98
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CCl)O)C)C
Molecular Weight
324.220
Molecular Weight
324.98
Molecule Formula
ClO
Molecular Formula
C20H33ClO
Molecular Formula
ClO
Molecular Formula
C20H33ClO
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.865
Quantitative Estimate Of Drug Likeness（Qed）
0.641