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
- 20569
- Core Entity Id
- 26046
- Source Entity Count
- 1
- Preferred Name
- Gnemonol d
- Name En
- Pubchem Id
- 101215351
- Smiles Canonical
- C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)C4C(OC5=CC(=CC(=C45)O)C=CC6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)C8=CC(=CC(=C8)O)O)O
- Molecular Formula
- C42H32O10
- Molecular Weight
- 696.7080
- Inchikey
- PPXPPHWJBRUHOB-CUKBEXCPSA-N
- Inchi
- InChI=1S/C42H32O10/c43-27-8-4-23(5-9-27)41-37(25-15-30(46)19-31(47)16-25)40-34(50)17-26(18-36(40)52-41)38-39-33(49)13-21(1-2-22-3-12-29(45)20-32(22)48)14-35(39)51-42(38)24-6-10-28(44)11-7-24/h1-20,37-38,41-50H/b2-1+/t37-,38+,41-,42-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@@H]2[C@@H](C3=C(C=C(C=C3O2)[C@@H]4[C@H](OC5=CC(=CC(=C45)O)/C=C/C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)C8=CC(=CC(=C8)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0330
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonol D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnemonol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gnemonol d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028223
Tcmid
8868
Pub Chem
101215351
Tcmbank
TCMBANKIN037414
Etcm Ingredient
Gnemonol D
Itcmdb Generated
ITX-INGREDIENT-A88079D123FF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H32O10/c43-27-8-4-23(5-9-27)41-37(25-15-30(46)19-31(47)16-25)40-34(50)17-26(18-36(40)52-41)38-39-33(49)13-21(1-2-22-3-12-29(45)20-32(22)48)14-35(39)51-42(38)24-6-10-28(44)11-7-24/h1-20,37-38,41-50H/b2-1+/t37-,38+,41-,42-/m1/s1
Mol Wt
696.7080000000004
Smiles
C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)C4C(OC5=CC(=CC(=C45)O)C=CC6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)C8=CC(=CC(=C8)O)O)O
Mol Log P
8.032999999999998
In Ch Ikey
PPXPPHWJBRUHOB-CUKBEXCPSA-N
Mol2 Path
/TCM_database/2007_3d_all/08869.mol2
Reference
4306
Num Hdonors
8
Drug Likeness
0.079
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@@H](C3=C(C=C(C=C3O2)[C@@H]4[C@H](OC5=CC(=CC(=C45)O)/C=C/C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)C8=CC(=CC(=C8)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)C4C(OC5=CC(=CC(=C45)O)C=CC6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)C8=CC(=CC(=C8)O)O)O
Molecular Weight
696.200
Molecular Weight
696.7 g/mol
Molecular Formula
C42H32O10
Molecular Formula
C42H32O10
Molecular Formula
C42H32O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.079