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
- 20572
- Core Entity Id
- 26049
- Source Entity Count
- 1
- Preferred Name
- Gnemonol k
- Name En
- Pubchem Id
- 10327221
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O
- Molecular Formula
- C42H32O9
- Molecular Weight
- 680.7090
- Inchikey
- FBSHJMXNFZPUMA-YPOXRIEZSA-N
- Inchi
- InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-37(25)38(41(51-36)23-5-11-29(44)12-6-23)27-18-34(49)40-35(19-27)50-42(24-7-13-30(45)14-8-24)39(40)26-16-31(46)20-32(47)17-26/h1-21,38-39,41-49H/b4-1+/t38-,39?,41+,42?/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.3274
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonol K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonol k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gnemonol k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gnemonol k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gnemonol L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonol l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gnemonol l
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Gnemonol L
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028226HBIN028227
Tcmid
88718872
Pub Chem
103272215317779
Tcmbank
TCMBANKIN041452TCMBANKIN042883
Etcm Ingredient
Gnemonol KGnemonol L
Itcmdb Generated
ITX-INGREDIENT-E396688F6701ITX-INGREDIENT-4CCD765D124D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-37(25)38(41(51-36)23-5-11-29(44)12-6-23)27-18-34(49)40-35(19-27)50-42(24-7-13-30(45)14-8-24)39(40)26-16-31(46)20-32(47)17-26/h1-21,38-39,41-49H/b4-1+/t38-,39?,41+,42?/m0/s1
Mol Wt
680.7090000000005
Smiles
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O
Mol Log P
8.327399999999995
In Ch Ikey
FBSHJMXNFZPUMA-YPOXRIEZSA-N
Mol2 Path
/TCM_database/2007_3d_all/08872.mol2
Reference
2045
Num Hdonors
7
Drug Likeness
0.086
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O
Molecular Weight
680.200
Molecular Weight
680.7 g/mol
Molecular Formula
C42H32O9
Molecular Formula
C42H32O9
Molecular Formula
C42H32O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.086