Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20583
- Core Entity Id
- 26061
- Source Entity Count
- 1
- Preferred Name
- Gnetin e
- Name En
- Pubchem Id
- 102377294
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)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)O
- Molecular Formula
- C42H32O9
- Molecular Weight
- 680.7090
- Inchikey
- RZIMZQMLANTRFI-LCCNWPCHSA-N
- Inchi
- InChI=1S/C42H32O9/c43-28-9-3-22(4-10-28)1-2-23-15-33(48)39-35(16-23)50-42(25-7-13-30(45)14-8-25)38(39)27-19-34(49)40-36(20-27)51-41(24-5-11-29(44)12-6-24)37(40)26-17-31(46)21-32(47)18-26/h1-21,37-38,41-49H/b2-1+/t37-,38-,41+,42+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)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
Gnetin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnetin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gnetin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gnetin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028235
Tcmid
8879
Pub Chem
102377294
Tcmbank
TCMBANKIN047368
Etcm Ingredient
Gnetin E
Itcmdb Generated
ITX-INGREDIENT-74FD46D47463
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H32O9/c43-28-9-3-22(4-10-28)1-2-23-15-33(48)39-35(16-23)50-42(25-7-13-30(45)14-8-25)38(39)27-19-34(49)40-36(20-27)51-41(24-5-11-29(44)12-6-24)37(40)26-17-31(46)21-32(47)18-26/h1-21,37-38,41-49H/b2-1+/t37-,38-,41+,42+/m0/s1
Mol Wt
680.7090000000005
Smiles
C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)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)O
Mol Log P
8.327399999999995
In Ch Ikey
RZIMZQMLANTRFI-LCCNWPCHSA-N
Mol2 Path
/TCM_database/2007_3d_all/08880.mol2
Reference
4200
Num Hdonors
7
Drug Likeness
0.086
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)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)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)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.086