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
- 24981
- Core Entity Id
- 30963
- Source Entity Count
- 1
- Preferred Name
- Lucyoside q
- Name En
- Pubchem Id
- 101407513
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)O)C)C
- Molecular Formula
- C36H58O9
- Molecular Weight
- 634.8510
- Inchikey
- CEMJRABGGWOEJQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,7)34(19,6)14-15-36(20,17-25(31)39)30(43)45-29-28(42)27(41)26(40)21(18-37)44-29/h8,20-29,37-42H,9-18H2,1-7H3
- Isomeric Smiles
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4629
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lucyoside Q
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lucyoside q
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lucyoside q
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lucyoside q
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:176264
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176264
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:176264[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033692
Tcmid
13058
Pub Chem
10140751374029748
Tcmbank
TCMBANKIN018835
Etcm Ingredient
Lucyoside Q
Itcmdb Generated
ITX-INGREDIENT-E57C01EF83CF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,7)34(19,6)14-15-36(20,17-25(31)39)30(43)45-29-28(42)27(41)26(40)21(18-37)44-29/h8,20-29,37-42H,9-18H2,1-7H3
Mol Wt
634.8510000000001
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)O)C)C
Mol Log P
3.462900000000002
In Ch Ikey
CEMJRABGGWOEJQ-UHFFFAOYSA-N
Num Hdonors
6
Drug Likeness
0.202
Num Hacceptors
9
Isomeric Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)O)C)C
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)O)C)C
Herb Alias Names
CHEBI:176264[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Weight
634.410
Molecular Weight
634.8 g/mol
Molecular Formula
C36H58O9
Molecular Formula
C36H58O9
Molecular Formula
C36H58O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.574
Quantitative Estimate Of Drug Likeness（Qed）
0.202