Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25629
- Core Entity Id
- 31681
- Source Entity Count
- 1
- Preferred Name
- Maoecrystal p
- Name En
- Pubchem Id
- 20056132
- Smiles Canonical
- CC1(C2CC(=O)C3(C1=C(C(=O)C45C3CCC(C4)C(=C)C5=O)O)CO2)C
- Molecular Formula
- C20H22O5
- Molecular Weight
- 342.3910
- Inchikey
- PTXBJCCXMBZGPW-ZUIFNPILSA-N
- Inchi
- InChI=1S/C20H22O5/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/h10-11,13,22H,1,4-8H2,2-3H3/t10-,11-,13-,19+,20-/m1/s1
- Isomeric Smiles
- CC1([C@H]2CC(=O)[C@@]3(C1=C(C(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)CO2)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3070
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maoecrystal P
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maoecrystal P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maoecrystal p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maoecrystal p
Role
preferred
Source
itcmdb_public
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,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadec-10-ene-7,9,16-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-ene-7,9,16-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
202589-45-5
Role
alias
Source
HERB_v2
Preferred
No
Name
202589-45-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465683
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465683
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,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadec-10-ene-7,9,16-trione(1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-ene-7,9,16-trione202589-45-5CHEMBL465683
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034456
Npass
NPC163249
Tcmid
13530
Pub Chem
20056132
Tcmbank
TCMBANKIN047666
Etcm Ingredient
Maoecrystal P
Itcmdb Generated
ITX-INGREDIENT-2831F4B21019
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O5/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/h10-11,13,22H,1,4-8H2,2-3H3/t10-,11-,13-,19+,20-/m1/s1
Mol Wt
342.3910000000001
Mol Log P
2.307
In Ch Ikey
PTXBJCCXMBZGPW-ZUIFNPILSA-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/13537.mol2
Reference
4067, 4668
Num Hdonors
1
Tcm Name En
Laxflower Hairysepal Rabdosia
Drug Likeness
0.54
Num Hacceptors
5
Isomeric Smiles
CC1([C@H]2CC(=O)[C@@]3(C1=C(C(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)CO2)C
Canonical Smiles
CC1(C2CC(=O)C3(C1=C(C(=O)C45C3CCC(C4)C(=C)C5=O)O)CO2)C
Herb Alias Names
(1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-ene-7,9,16-trione(1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadec-10-ene-7,9,16-trioneCHEMBL465683202589-45-5
Molecular Weight
342.150
Molecular Weight
342.4 g/mol
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.782
Quantitative Estimate Of Drug Likeness（Qed）
0.380