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
- 20568
- Core Entity Id
- 26044
- Source Entity Count
- 1
- Preferred Name
- Gnemonol c
- Name En
- Pubchem Id
- 16150166
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=C(C5=C(C=C4)OC(C5C6=CC(=C7C(C(OC7=C6)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O)O
- Molecular Formula
- C56H42O13
- Molecular Weight
- 922.9390
- Inchikey
- NWBQWXNGQSMPCR-FHBYZSTESA-N
- Inchi
- InChI=1S/C56H42O13/c57-34-9-3-27(4-10-34)1-2-28-17-42(64)50-45(18-28)69-56(48(50)32-21-39(62)26-40(63)22-32)41-15-16-44-52(53(41)66)49(55(67-44)30-7-13-36(59)14-8-30)33-23-43(65)51-46(24-33)68-54(29-5-11-35(58)12-6-29)47(51)31-19-37(60)25-38(61)20-31/h1-26,47-49,54-66H/b2-1+/t47-,48-,49-,54+,55+,56+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=C(C5=C(C=C4)O[C@@H]([C@H]5C6=CC(=C7[C@@H]([C@H](OC7=C6)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 10.7098
- Num H Donors
- 10
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnemonol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gnemonol c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028222
Tcmid
8867
Pub Chem
16150166
Tcmbank
TCMBANKIN041731
Etcm Ingredient
Gnemonol C
Itcmdb Generated
ITX-INGREDIENT-E96AFE853A08
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H42O13/c57-34-9-3-27(4-10-34)1-2-28-17-42(64)50-45(18-28)69-56(48(50)32-21-39(62)26-40(63)22-32)41-15-16-44-52(53(41)66)49(55(67-44)30-7-13-36(59)14-8-30)33-23-43(65)51-46(24-33)68-54(29-5-11-35(58)12-6-29)47(51)31-19-37(60)25-38(61)20-31/h1-26,47-49,54-66H/b2-1+/t47-,48-,49-,54+,55+,56+/m0/s1
Mol Wt
922.9390000000006
Smiles
C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=C(C5=C(C=C4)OC(C5C6=CC(=C7C(C(OC7=C6)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O)O
Mol Log P
10.70979999999997
In Ch Ikey
NWBQWXNGQSMPCR-FHBYZSTESA-N
Mol2 Path
/TCM_database/2007_3d_all/08868.mol2
Reference
4200
Num Hdonors
10
Drug Likeness
0.064
Num Hacceptors
13
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=C(C5=C(C=C4)O[C@@H]([C@H]5C6=CC(=C7[C@@H]([C@H](OC7=C6)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=C(C5=C(C=C4)OC(C5C6=CC(=C7C(C(OC7=C6)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O)O
Molecular Weight
906.270
Molecular Weight
922.9 g/mol
Molecular Formula
C56H42O12
Molecular Formula
C56H42O13
Molecular Formula
C56H42O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.065