Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24298
- Core Entity Id
- 30194
- Source Entity Count
- 1
- Preferred Name
- Laxiflorin k
- Name En
- Pubchem Id
- 20056082
- Smiles Canonical
- CC1(C2CC(=O)C3(C1C(C(=O)C45C3CCC(C4)C(C5=O)CO)O)CO2)C
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- XZFHMEUZEDXJRJ-UWLOGKIWSA-N
- Inchi
- InChI=1S/C20H26O6/c1-18(2)13-5-12(22)20(8-26-13)11-4-3-9-6-19(11,16(24)10(9)7-21)17(25)14(23)15(18)20/h9-11,13-15,21,23H,3-8H2,1-2H3/t9-,10-,11-,13-,14+,15-,19+,20-/m1/s1
- Isomeric Smiles
- CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@]45[C@H]3CC[C@H](C4)[C@H](C5=O)CO)O)CO2)C
- Cas Id
- Ob Score
- Mol Logp
- 0.5243
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laxiflorin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Laxiflorin K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Laxiflorin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Laxiflorin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
疏花毛萼香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHU HUA MAO E XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Laxflower Hairysepal Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-7,9,16-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-7,9,16-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
481649-64-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
481649-64-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463051
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463051
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
疏花毛萼香茶菜SHU HUA MAO E XIANG CHA CAILaxflower Hairysepal Rabdosia(1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-7,9,16-trione481649-64-3CHEMBL463051
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032784
Npass
NPC90676
Tcmid
12583
Pub Chem
20056082
Tcmbank
TCMBANKIN044332
Etcm Ingredient
Laxiflorin K
Itcmdb Generated
ITX-INGREDIENT-21829371273B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-18(2)13-5-12(22)20(8-26-13)11-4-3-9-6-19(11,16(24)10(9)7-21)17(25)14(23)15(18)20/h9-11,13-15,21,23H,3-8H2,1-2H3/t9-,10-,11-,13-,14+,15-,19+,20-/m1/s1
Mol Wt
362.4220000000001
Mol Log P
0.5242999999999999
In Ch Ikey
XZFHMEUZEDXJRJ-UWLOGKIWSA-N
Tcm Name
疏花毛萼香茶菜
Tcm Name2
SHU HUA MAO E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12588.mol2
Reference
4668
Num Hdonors
2
Tcm Name En
Laxflower Hairysepal Rabdosia
Drug Likeness
0.66
Num Hacceptors
6
Isomeric Smiles
CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@]45[C@H]3CC[C@H](C4)[C@H](C5=O)CO)O)CO2)C
Canonical Smiles
CC1(C2CC(=O)C3(C1C(C(=O)C45C3CCC(C4)C(C5=O)CO)O)CO2)C
Herb Alias Names
(1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-7,9,16-trione(1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trioneCHEMBL463051481649-64-3
Molecular Weight
362.170
Molecular Weight
362.4 g/mol
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.792
Quantitative Estimate Of Drug Likeness（Qed）
0.705