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
- 28634
- Core Entity Id
- 35013
- Source Entity Count
- 1
- Preferred Name
- Oreskaurin b
- Name En
- Pubchem Id
- 21577379
- Smiles Canonical
- CC(=O)OC1C2C(CCCC23COC1(C45C3C6C(O6)C(C4)C(=C)C5O)O)(C)C
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- ZRKVMXWMNDIJCN-RDGJSPTHSA-N
- Inchi
- InChI=1S/C22H30O6/c1-10-12-8-21(17(10)24)15(14-13(12)28-14)20-7-5-6-19(3,4)16(20)18(27-11(2)23)22(21,25)26-9-20/h12-18,24-25H,1,5-9H2,2-4H3/t12-,13+,14+,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]3[C@@H]6[C@@H](O6)[C@H](C4)C(=C)[C@H]5O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7838
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oreskaurin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oreskaurin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oreskaurin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oreskaurin b
Role
preferred
Source
itcmdb_public
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
Aliases
Additional names normalized into the restored final schema.
山地香茶菜SHAN DI XIANG CHA CAIMontane Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038250
Npass
NPC85626
Tcmid
16167
Pub Chem
21577379
Tcmbank
TCMBANKIN043051
Etcm Ingredient
Oreskaurin B
Itcmdb Generated
ITX-INGREDIENT-69397D3ABD73
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-10-12-8-21(17(10)24)15(14-13(12)28-14)20-7-5-6-19(3,4)16(20)18(27-11(2)23)22(21,25)26-9-20/h12-18,24-25H,1,5-9H2,2-4H3/t12-,13+,14+,15+,16-,17-,18+,20-,21+,22-/m1/s1
Mol Wt
390.4760000000001
Mol Log P
1.7838
In Ch Ikey
ZRKVMXWMNDIJCN-RDGJSPTHSA-N
Tcm Name
山地香茶菜
Tcm Name2
SHAN DI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/16177.mol2
Reference
3808
Num Hdonors
2
Tcm Name En
Montane Rabdosia
Drug Likeness
0.403
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3[C@@H]6[C@@H](O6)[C@H](C4)C(=C)[C@H]5O)O
Canonical Smiles
CC(=O)OC1C2C(CCCC23COC1(C45C3C6C(O6)C(C4)C(=C)C5O)O)(C)C
Molecular Weight
390.200
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.634
Quantitative Estimate Of Drug Likeness（Qed）
0.403