Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Herb: 1Ingredient: 1Reference: 2Target: 11Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13378
- Core Entity Id
- 18039
- Source Entity Count
- 1
- Preferred Name
- Cafestol
- Name En
- Pubchem Id
- 108052
- Smiles Canonical
- CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
- Molecular Formula
- C20H28O3
- Molecular Weight
- 316.4410
- Inchikey
- DNJVYWXIDISQRD-HWUKTEKMSA-N
- Inchi
- InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3
- Cas Id
- Ob Score
- Mol Logp
- 3.6393
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cafestol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cafestol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cafestol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cafestol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-cafestol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-cafestol
Role
alias
Source
HERB_v2
Preferred
No
Name
469-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
469-83-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC465T6Q6W
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC465T6Q6W
Role
alias
Source
HERB_v2
Preferred
No
Name
CAFESTOL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAFESTOL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1518
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1518
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3291
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3291
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3040986
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3040986
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AC465T6Q6W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AC465T6Q6W
Role
alias
Source
itcmdb_public
Preferred
No
Name
cafesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
cafesterol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-cafestol469-83-0AC465T6Q6WCAFESTOL [MI]CCRIS 1518CHEBI:3291DTXSID3040986UNII-AC465T6Q6Wcafesterol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019295
Tcmid
2886
Pub Chem
108052
Tcmbank
TCMBANKIN036809
Etcm Ingredient
Cafestol
Itcmdb Generated
ITX-INGREDIENT-1AA94BB07E2C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
Mol Wt
316.441
Smiles
CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
Mol Log P
3.639300000000003
In Ch Ikey
DNJVYWXIDISQRD-HWUKTEKMSA-N
Mol2 Path
/TCM_database/2007_3d_all/02886.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.831
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3
Canonical Smiles
CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
Herb Alias Names
469-83-0cafesterolCCRIS 1518UNII-AC465T6Q6W(-)-cafestolAC465T6Q6WCHEBI:3291CAFESTOL [MI]DTXSID3040986
Molecular Weight
316.200
Molecular Weight
316.4 g/mol
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.831