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
- 36971
- Core Entity Id
- 44295
- Source Entity Count
- 1
- Preferred Name
- Yemuoside ym14
- Name En
- Pubchem Id
- 163950
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)O)O)O)CO)O)O)O
- Molecular Formula
- C52H82O21270
- Molecular Weight
- 1042.5300
- Inchikey
- HMQSPQLUUHPGBG-MCVRKTBJSA-N
- Inchi
- InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-46-40(63)36(59)34(57)28(70-46)21-67-43-41(64)37(60)42(27(19-53)69-43)72-45-39(62)35(58)32(55)23(2)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-44-38(61)33(56)26(54)20-66-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50+,51+,52-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.9000
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 11
- Drug Likeness
- Polar Surface Area
- 334.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yemuoside Ym14
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yemuoside YM14
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yemuoside Ym14
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yemuoside ym14
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yemuoside ym14
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yemuoside ym14
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048604
Tcmid
22876
Sym Map
SMIT27493
Tcmbank
TCMBANKIN043043
Etcm Ingredient
Yemuoside YM14
Itcmdb Generated
ITX-INGREDIENT-0C53BA27BF01ITX-INGREDIENT-C295234B7957
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v2
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/22892.mol2
Reference
660
Molecular Weight
1042.530
Molecular Formula
C52H82O21
Molecular Formula
C52H82O21270
Molecular Formula
C52H82O21270
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.072