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
- 25620
- Core Entity Id
- 31672
- Source Entity Count
- 1
- Preferred Name
- Maoecrystal e
- Name En
- Pubchem Id
- 101297736
- Smiles Canonical
- CC(=O)OC1C2C(CCC(C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)O)(C)C
- Molecular Formula
- C24H34O7
- Molecular Weight
- 434.5290
- Inchikey
- GLBRPJYMFLHADY-BYPWJSGUSA-N
- Inchi
- InChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17-,18-,19-,20+,22-,23+,24-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)[C@@H](CCC2(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3382
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maoecrystal E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maoecrystal E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maoecrystal e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maoecrystal e
Role
preferred
Source
HERB_v2
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
23811-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
23811-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762447
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762447
Role
alias
Source
HERB_v2
Preferred
No
Name
Trichokaurin
Role
alias
Source
HERB_v2
Preferred
No
Name
Trichokaurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
maoecrystal f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山地香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN DI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Montane Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CID 91884741
Role
alias
Source
HERB_v2
Preferred
No
Name
maoecrystal e
Role
alias
Source
TCMBank
Preferred
No
Name
trichokaurin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛萼香茶菜MAO E XIANG CHA CAIHairysepal Rabdosia23811-50-9AKOS040762447Trichokaurinmaoecrystal f山地香茶菜SHAN DI XIANG CHA CAIMontane RabdosiaCID 91884741
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034446HBIN034447HBIN046929
Npass
NPC8458
Tcmid
135201352121545
Pub Chem
10129773610200454012444495
Tcmbank
TCMBANKIN033931TCMBANKIN026373TCMBANKIN033891TCMBANKIN058999
Etcm Ingredient
Maoecrystal E
Itcmdb Generated
ITX-INGREDIENT-0876BFCCEE74ITX-INGREDIENT-7E572D474D1BITX-INGREDIENT-533A62056322ITX-INGREDIENT-E6D2E16A4406
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17-,18-,19-,20+,22-,23+,24-/m1/s1
Mol Wt
434.5290000000002
Smiles
CC(=O)OC1C2C(CCC(C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)O)(C)C
Mol Log P
2.3382
In Ch Ikey
GLBRPJYMFLHADY-BYPWJSGUSA-N
Tcm Name
毛萼香茶菜
Tcm Name2
MAO E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13527.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Hairysepal Rabdosia
Drug Likeness
0.508
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)[C@@H](CCC2(C)C)O
Canonical Smiles
CC(=O)OC1C2C(CCC(C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)O)(C)C
Herb Alias Names
Trichokaurin23811-50-9AKOS040762447
Molecular Weight
434.230
Molecular Weight
434.5 g/mol
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.465
Quantitative Estimate Of Drug Likeness（Qed）
0.508