Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31729
- Core Entity Id
- 38456
- Source Entity Count
- 1
- Preferred Name
- Renifolin
- Name En
- Pubchem Id
- 12314349
- Smiles Canonical
- CC1=CCC2=C(C=C(C(=C2C1)OC3C(C(C(C(O3)CO)O)O)O)C)O
- Molecular Formula
- C12H14O2
- Molecular Weight
- 190.2420
- Inchikey
- JOWYQHXQROUWMG-CAZMDNNUSA-N
- Inchi
- InChI=1S/C12H14O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3,6,13-14H,4-5H2,1-2H3
- Isomeric Smiles
- CC1=CC(=C(C=C1O)C/C=C(\C)/CC/C=C(\C)/CO)OC2C(C(C(C(O2)CO)O)O)O
- Cas Id
- 36314-24-6
- Ob Score
- 25.5330
- Mol Logp
- 1.0869
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Renifolin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Renifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Renifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Renifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Renifolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Renifolin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Renifolin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Renifolin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
renifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
renifolin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
23176-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
23176-70-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-35154
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-35154
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NT00E
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Renifolin_Qt(2S,3R,4S,5S,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol23176-70-7AC-35154AC1NT00E
Cross References
Trusted external identifiers retained for this final record.
Cas
36314-24-6
Herb
HBIN042078HBIN042079
Tcmid
18605
Tcmsp
MOL000571MOL000572
Sym Map
SMIT00413SMIT03135
Pub Chem
123143499047176990755332
Tcmbank
TCMBANKIN006859TCMBANKIN007217
Etcm Ingredient
Renifolin
Itcmdb Generated
ITX-INGREDIENT-60323D06300F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3,6,13-14H,4-5H2,1-2H3InChI=1S/C23H34O8/c1-13(5-4-6-14(2)11-24)7-8-16-10-17(26)15(3)9-18(16)30-23-22(29)21(28)20(27)19(12-25)31-23/h6-7,9-10,19-29H,4-5,8,11-12H2,1-3H3/b13-7+,14-6+
Mol Wt
190.242438.5170000000001
Cas Id
36314-24-6
Smiles
CC1=CCC2=C(C=C(C(=C2C1)OC3C(C(C(C(O3)CO)O)O)O)C)O
Mol Log P
1.0869199999999992.451120000000001
Version
v1,v2
In Ch Ikey
JOWYQHXQROUWMG-CAZMDNNUSA-NUVAJSKGFKBVRCN-UHFFFAOYSA-N
Ob Score
25.53325.53347925.5334794430.6859830.6859801730.686
Suppress
0
Num Hdonors
26
Drug Likeness
0.3150.487
Num Hacceptors
28
Isomeric Smiles
CC1=CC(=C(C=C1O)C/C=C(\C)/CC/C=C(\C)/CO)OC2C(C(C(C(O2)CO)O)O)OCC1=CCC2=C(C=C(C(=C2C1)O)C)O
Molecule Weight
190.26352.42
Canonical Smiles
CC1=CC(=C(C=C1O)CC=C(C)CCC=C(C)CO)OC2C(C(C(C(O2)CO)O)O)OCC1=CCC2=C(C=C(C(=C2C1)O)C)O
Herb Alias Names
23176-70-7AC-35154
Molecular Weight
352.150
Molecular Weight
352.38
Molecule Formula
C18H24O7
Molecular Formula
C18H24O7
Molecular Formula
C18H24O7
Molecular Formula
C12H14O2C23H34O8
Num Rotatable Bonds
09
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.483