Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20571
- Core Entity Id
- 26048
- Source Entity Count
- 1
- Preferred Name
- Gnemonol f
- Name En
- Pubchem Id
- 10941505
- Smiles Canonical
- C1C(C2=C(C3=C(C=C2C4C(OC5=C4C1=CC(=C5)O)C6=CC=C(C=C6)O)OC(C3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O)C9=C(C=C(C=C9)O)O
- Molecular Formula
- C42H32O10
- Molecular Weight
- 696.7080
- Inchikey
- XIHCOJVIUYCWST-OOUVTCTBSA-N
- Inchi
- InChI=1S/C42H32O10/c43-23-5-1-19(2-6-23)41-36(21-11-26(46)15-27(47)12-21)39-34(52-41)18-31-37(40(39)50)30(29-10-9-25(45)16-32(29)49)14-22-13-28(48)17-33-35(22)38(31)42(51-33)20-3-7-24(44)8-4-20/h1-13,15-18,30,36,38,41-50H,14H2/t30-,36-,38-,41+,42+/m0/s1
- Isomeric Smiles
- C1[C@H](C2=C(C3=C(C=C2[C@@H]4[C@H](OC5=CC(=CC1=C45)O)C6=CC=C(C=C6)O)O[C@@H]([C@H]3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O)C9=C(C=C(C=C9)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.5506
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.0920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonol F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonol f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnemonol f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gnemonol f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028225
Tcmid
8870
Pub Chem
10941505
Tcmbank
TCMBANKIN046949
Etcm Ingredient
Gnemonol F
Itcmdb Generated
ITX-INGREDIENT-ED7923C54598
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H32O10/c43-23-5-1-19(2-6-23)41-36(21-11-26(46)15-27(47)12-21)39-34(52-41)18-31-37(40(39)50)30(29-10-9-25(45)16-32(29)49)14-22-13-28(48)17-33-35(22)38(31)42(51-33)20-3-7-24(44)8-4-20/h1-13,15-18,30,36,38,41-50H,14H2/t30-,36-,38-,41+,42+/m0/s1
Mol Wt
696.7080000000003
Smiles
C1C(C2=C(C3=C(C=C2C4C(OC5=C4C1=CC(=C5)O)C6=CC=C(C=C6)O)OC(C3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O)C9=C(C=C(C=C9)O)O
Mol Log P
7.550600000000008
In Ch Ikey
XIHCOJVIUYCWST-OOUVTCTBSA-N
Mol2 Path
/TCM_database/2007_3d_all/08871.mol2
Reference
4306
Num Hdonors
8
Drug Likeness
0.092
Num Hacceptors
10
Isomeric Smiles
C1[C@H](C2=C(C3=C(C=C2[C@@H]4[C@H](OC5=CC(=CC1=C45)O)C6=CC=C(C=C6)O)O[C@@H]([C@H]3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O)C9=C(C=C(C=C9)O)O
Canonical Smiles
C1C(C2=C(C3=C(C=C2C4C(OC5=CC(=CC1=C45)O)C6=CC=C(C=C6)O)OC(C3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O)C9=C(C=C(C=C9)O)O
Molecular Weight
696.200
Molecular Formula
C42H32O10
Molecular Formula
C42H32O10
Molecular Formula
C42H32O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.092