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
- 36966
- Core Entity Id
- 44289
- Source Entity Count
- 1
- Preferred Name
- Yemuoside ym1
- Name En
- Pubchem Id
- 102202277
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C=CCO)OC4C(C(C(C(O4)CO)O)O)O)CO)O
- Molecular Formula
- C25H30O11
- Molecular Weight
- 506.5040
- Inchikey
- NQHHQUVEHGBXRA-ZQTQYUBJSA-N
- Inchi
- InChI=1S/C25H30O11/c1-33-17-9-13(4-5-16(17)29)23-15(10-27)14-7-12(3-2-6-26)8-18(24(14)36-23)34-25-22(32)21(31)20(30)19(11-28)35-25/h2-5,7-9,15,19-23,25-32H,6,10-11H2,1H3/b3-2+/t15-,19+,20+,21-,22+,23+,25+/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)/C=C/CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2054
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yemuoside Ym1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yemuoside YM1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yemuoside Ym1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yemuoside ym1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yemuoside ym1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
yemuoside ym1
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048599
Tcmid
22868
Sym Map
SMIT27489
Pub Chem
102202277
Tcmbank
TCMBANKIN038784
Etcm Ingredient
Yemuoside YM1
Itcmdb Generated
ITX-INGREDIENT-82332C677958ITX-INGREDIENT-EE1777151E16
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H30O11/c1-33-17-9-13(4-5-16(17)29)23-15(10-27)14-7-12(3-2-6-26)8-18(24(14)36-23)34-25-22(32)21(31)20(30)19(11-28)35-25/h2-5,7-9,15,19-23,25-32H,6,10-11H2,1H3/b3-2+/t15-,19+,20+,21-,22+,23+,25+/m0/s1
Mol Wt
506.5040000000002
Smiles
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C=CCO)OC4C(C(C(C(O4)CO)O)O)O)CO)O
Mol Log P
-0.2054000000000005
Version
v2
In Ch Ikey
NQHHQUVEHGBXRA-ZQTQYUBJSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/22884.mol2
Reference
660
Num Hdonors
7
Drug Likeness
0.252
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)/C=C/CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C=CCO)OC4C(C(C(C(O4)CO)O)O)O)CO)O
Molecular Weight
506.180
Molecular Formula
C25H30O11
Molecular Formula
C25H30O11
Molecular Formula
C25H30O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.252