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
- 24297
- Core Entity Id
- 30193
- Source Entity Count
- 1
- Preferred Name
- Laxiflorin j
- Name En
- Pubchem Id
- 637474
- Smiles Canonical
- CC1(C2CC(=O)C3(C1C(C(=O)C45C3CCC(C4)C(=C)C5=O)O)CO2)C
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- LWOAEMJVKDXOEG-GVWZTLLNSA-N
- Inchi
- InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13-15,22H,1,4-8H2,2-3H3/t10-,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(=C)C5=O)O)CO2)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4720
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laxiflorin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Laxiflorin J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Laxiflorin j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Laxiflorin j
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,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-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,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
481649-63-2
Role
alias
Source
HERB_v2
Preferred
No
Name
481649-63-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516668
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516668
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,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-7,9,16-trione(1S,2S,5R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione481649-63-2CHEMBL516668
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032783
Npass
NPC109059
Tcmid
12582
Pub Chem
637474
Tcmbank
TCMBANKIN039632
Etcm Ingredient
Laxiflorin J
Itcmdb Generated
ITX-INGREDIENT-AE5DF9A2A38A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13-15,22H,1,4-8H2,2-3H3/t10-,11-,13-,14+,15-,19+,20-/m1/s1
Mol Wt
344.407
Mol Log P
1.472
In Ch Ikey
LWOAEMJVKDXOEG-GVWZTLLNSA-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/12587.mol2
Reference
4668
Num Hdonors
1
Tcm Name En
Laxflower Hairysepal Rabdosia
Drug Likeness
0.532
Num Hacceptors
5
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(=C)C5=O)O)CO2)C
Canonical Smiles
CC1(C2CC(=O)C3(C1C(C(=O)C45C3CCC(C4)C(=C)C5=O)O)CO2)C
Herb Alias Names
(1S,2S,5R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-7,9,16-trione(1S,2S,5R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trioneCHEMBL516668481649-63-2
Molecular Weight
344.160
Molecular Weight
344.4 g/mol
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.673