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
- 12594
- Core Entity Id
- 17169
- Source Entity Count
- 1
- Preferred Name
- Bethogenin
- Name En
- Pubchem Id
- 12300105
- Smiles Canonical
- CC1CCC2(C(C3C4(CCC5C(C4CC3(O2)OC)CC=C6C5(CCC(C6)O)C)C)C)OC1
- Molecular Formula
- C28H44O4
- Molecular Weight
- 444.6560
- Inchikey
- LQIGIHFYLJKHAH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H44O4/c1-17-8-13-27(31-16-17)18(2)24-26(4)12-10-22-21(23(26)15-28(24,30-5)32-27)7-6-19-14-20(29)9-11-25(19,22)3/h6,17-18,20-24,29H,7-16H2,1-5H3
- Isomeric Smiles
- CC1CCC2(C(C3C4(CCC5C(C4CC3(O2)OC)CC=C6C5(CCC(C6)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 5.6880
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bethogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bethogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bethogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bethogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鱼儿七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU ER QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Trillium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16-Methoxyspirost-5-en-3-ol #
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Methoxyspirost-5-en-3-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229070
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229070
Role
alias
Source
itcmdb_public
Preferred
No
Name
LQIGIHFYLJKHAH-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
LQIGIHFYLJKHAH-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鱼儿七YU ER QIWhiteflower Trillium16-Methoxyspirost-5-en-3-ol #4-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-olCHEBI:229070LQIGIHFYLJKHAH-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018362
Npass
NPC259601
Tcmid
2324
Pub Chem
12300105587528
Tcmbank
TCMBANKIN046800
Etcm Ingredient
Bethogenin
Itcmdb Generated
ITX-INGREDIENT-F8439E196B50
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H44O4/c1-17-8-13-27(31-16-17)18(2)24-26(4)12-10-22-21(23(26)15-28(24,30-5)32-27)7-6-19-14-20(29)9-11-25(19,22)3/h6,17-18,20-24,29H,7-16H2,1-5H3
Mol Wt
444.6560000000003
Mol Log P
5.688000000000008
In Ch Ikey
LQIGIHFYLJKHAH-UHFFFAOYSA-N
Tcm Name
鱼儿七
Tcm Name2
YU ER QI
Mol2 Path
/TCM_database/2007_3d_all/02324.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Whiteflower Trillium
Drug Likeness
0.528
Num Hacceptors
4
Isomeric Smiles
CC1CCC2(C(C3C4(CCC5C(C4CC3(O2)OC)CC=C6C5(CCC(C6)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C4(CCC5C(C4CC3(O2)OC)CC=C6C5(CCC(C6)O)C)C)C)OC1
Herb Alias Names
CHEBI:229070LQIGIHFYLJKHAH-UHFFFAOYSA-N16-Methoxyspirost-5-en-3-ol #4-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
Molecular Weight
444.320
Molecular Weight
444.6 g/mol
Molecular Formula
C28H44O4
Molecular Formula
C28H44O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.910
Quantitative Estimate Of Drug Likeness（Qed）
0.528