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
- 25623
- Core Entity Id
- 31675
- Source Entity Count
- 1
- Preferred Name
- Maoecrystal j
- Name En
- Pubchem Id
- 139031631
- Smiles Canonical
- CC(=O)OCC1(C(CCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C
- Molecular Formula
- C24H32O8
- Molecular Weight
- 448.5120
- Inchikey
- SLUROFCVEYCYDJ-MIWKWXCYSA-N
- Inchi
- InChI=1S/C24H32O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1([C@H](CC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.5188
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maoecrystal J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maoecrystal J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maoecrystal j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maoecrystal j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maoyecrystal j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maoyecrystal j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
maoyecrystal J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛萼香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO E XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairysepal Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1641879
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1641879
Role
alias
Source
HERB_v2
Preferred
No
Name
Maoecrystal J
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maoecrystal J
Role
alias
Source
HERB_v2
Preferred
No
Name
maoecrystal j
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Maoyecrystal j毛萼香茶菜MAO E XIANG CHA CAIHairysepal RabdosiaCHEMBL1641879
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034450HBIN034467
Npass
NPC131903
Tcmid
1352434916
Pub Chem
13903163153317860
Tcmbank
TCMBANKIN019148TCMBANKIN059035
Etcm Ingredient
Maoecrystal J
Itcmdb Generated
ITX-INGREDIENT-12BD3C51A414ITX-INGREDIENT-9C58BEE471BF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1
Mol Wt
448.5120000000003
Smiles
CC(=O)OCC1(C(CCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C
Mol Log P
1.5188
In Ch Ikey
SLUROFCVEYCYDJ-MIWKWXCYSA-N
Tcm Name
毛萼香茶菜
Tcm Name2
MAO E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13531.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Hairysepal Rabdosia
Drug Likeness
0.493
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC[C@@]1([C@H](CC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C
Canonical Smiles
CC(=O)OCC1(C(CCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C
Herb Alias Names
CHEMBL1641879
Molecular Weight
448.210
Molecular Weight
448.5 g/mol
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.493