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
- 20574
- Core Entity Id
- 26051
- Source Entity Count
- 1
- Preferred Name
- Gnemonol m
- Name En
- Pubchem Id
- 21578121
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C3C(C4=C(C2C5=C3C=C(C=C5O)O)C=C(C=C4O)O)C6=CC(=C(C=C6)O)OC)O
- Molecular Formula
- C30H26O8
- Molecular Weight
- 514.5300
- Inchikey
- JJWYSQXEIGBPJQ-PZHXIBQCSA-N
- Inchi
- InChI=1S/C30H26O8/c1-37-23-7-13(3-5-19(23)33)25-27-17(9-15(31)11-21(27)35)30-26(14-4-6-20(34)24(8-14)38-2)29(25)18-10-16(32)12-22(36)28(18)30/h3-12,25-26,29-36H,1-2H3/t25-,26?,29+,30-/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@@H]3C([C@H](C4=C2C(=CC(=C4)O)O)C5=C3C=C(C=C5O)O)C6=CC(=C(C=C6)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 5.0958
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonol M
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonol m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnemonol m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gnemonol m
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028228
Tcmid
8873
Pub Chem
21578121
Tcmbank
TCMBANKIN048881
Etcm Ingredient
Gnemonol M
Itcmdb Generated
ITX-INGREDIENT-2AF54F3AB333
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H26O8/c1-37-23-7-13(3-5-19(23)33)25-27-17(9-15(31)11-21(27)35)30-26(14-4-6-20(34)24(8-14)38-2)29(25)18-10-16(32)12-22(36)28(18)30/h3-12,25-26,29-36H,1-2H3/t25-,26?,29+,30-/m0/s1
Mol Wt
514.5300000000003
Smiles
COC1=C(C=CC(=C1)C2C3C(C4=C(C2C5=C3C=C(C=C5O)O)C=C(C=C4O)O)C6=CC(=C(C=C6)O)OC)O
Mol Log P
5.095800000000009
In Ch Ikey
JJWYSQXEIGBPJQ-PZHXIBQCSA-N
Mol2 Path
/TCM_database/2007_3d_all/08874.mol2
Reference
2045
Num Hdonors
6
Drug Likeness
0.221
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@@H]3C([C@H](C4=C2C(=CC(=C4)O)O)C5=C3C=C(C=C5O)O)C6=CC(=C(C=C6)O)OC)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C3C(C4=C(C2C5=C3C=C(C=C5O)O)C=C(C=C4O)O)C6=CC(=C(C=C6)O)OC)O
Molecular Weight
514.160
Molecular Weight
514.5 g/mol
Molecular Formula
C30H26O8
Molecular Formula
C30H26O8
Molecular Formula
C30H26O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.221