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
- 1387
- Core Entity Id
- 4734
- Source Entity Count
- 1
- Preferred Name
- 28-deglucosyl achyranthoside d methyl ester
- Name En
- Pubchem Id
- 177823930
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC(C(C(=O)O)O)OCC(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C50H78O20
- Molecular Weight
- 999.2800
- Inchikey
- OHLCJJCMOWNULR-PAMPOBFHSA-N
- Inchi
- InChI=1S/C48H74O20/c1-43(2)15-17-48(42(60)61)18-16-46(6)22(23(48)19-43)9-10-26-45(5)13-12-27(44(3,4)25(45)11-14-47(26,46)7)65-41-36(68-40-31(54)30(53)29(52)24(20-49)64-40)34(32(55)35(67-41)38(59)62-8)66-39(33(56)37(57)58)63-21-28(50)51/h9,23-27,29-36,39-41,49,52-56H,10-21H2,1-8H3,(H,50,51)(H,57,58)(H,60,61)/t23-,24+,25-,26+,27-,29+,30-,31+,32-,33?,34-,35-,36+,39+,40-,41+,45-,46+,47+,48-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 6.5868
- Mol Logp
- 4.0000
- Num H Donors
- 9
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 315.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
28-Deglucosyl Achyranthoside D Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
28-Deglucosyl Achyranthoside D Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
28-deglucosyl achyranthoside D methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
28-deglucosyl achyranthoside D methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28-deglucosyl achyranthoside d methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
28-deglucosyl achyranthoside d methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005047
Tcmsp
MOL012457
Sym Map
SMIT13206
Tcmbank
TCMBANKIN035226
Etcm Ingredient
28-deglucosyl achyranthoside D methyl ester
Itcmdb Generated
ITX-INGREDIENT-57A6E04625A0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
6.5867626.5867624356.587
Suppress
0
Molecule Weight
999.28
Molecular Weight
998.510
Molecular Weight
999.28
Molecular Formula
C50H78O20
Fda Maximum Daily Dose (Fdamdd)
0.619
Quantitative Estimate Of Drug Likeness（Qed）
0.054