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
- 25621
- Core Entity Id
- 31673
- Source Entity Count
- 1
- Preferred Name
- Maoecrystal g
- Name En
- Pubchem Id
- 101735666
- Smiles Canonical
- CC(=O)OC1C2C(CCCC23COC1(C45C3CCC(C4)C(=C)C5O)O)(C)C
- Molecular Formula
- C22H32O5
- Molecular Weight
- 376.4930
- Inchikey
- FBTJZZXDFNRZCC-SZFJCGAVSA-N
- Inchi
- InChI=1S/C22H32O5/c1-12-14-6-7-15-20-9-5-8-19(3,4)16(20)18(27-13(2)23)22(25,26-11-20)21(15,10-14)17(12)24/h14-18,24-25H,1,5-11H2,2-4H3/t14-,15+,16-,17-,18+,20-,21+,22-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7966
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maoecrystal G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maoecrystal G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maoecrystal g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maoecrystal g
Role
preferred
Source
itcmdb_public
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
Aliases
Additional names normalized into the restored final schema.
毛萼香茶菜MAO E XIANG CHA CAIHairysepal Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034448
Npass
NPC42668
Tcmid
13522
Pub Chem
101735666
Tcmbank
TCMBANKIN049566
Etcm Ingredient
Maoecrystal G
Itcmdb Generated
ITX-INGREDIENT-9D7755F66A08
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O5/c1-12-14-6-7-15-20-9-5-8-19(3,4)16(20)18(27-13(2)23)22(25,26-11-20)21(15,10-14)17(12)24/h14-18,24-25H,1,5-11H2,2-4H3/t14-,15+,16-,17-,18+,20-,21+,22-/m1/s1
Mol Wt
376.4930000000002
Mol Log P
2.796600000000002
In Ch Ikey
FBTJZZXDFNRZCC-SZFJCGAVSA-N
Tcm Name
毛萼香茶菜
Tcm Name2
MAO E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13529.mol2
Reference
3808, 4067
Num Hdonors
2
Tcm Name En
Hairysepal Rabdosia
Drug Likeness
0.544
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)O
Canonical Smiles
CC(=O)OC1C2C(CCCC23COC1(C45C3CCC(C4)C(=C)C5O)O)(C)C
Molecular Weight
376.220
Molecular Weight
376.5 g/mol
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.544