Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19062
- Core Entity Id
- 24366
- Source Entity Count
- 1
- Preferred Name
- Ezochasmanine
- Name En
- Pubchem Id
- 100981288
- Smiles Canonical
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)O)COC
- Molecular Formula
- C25H41NO7
- Molecular Weight
- 467.6030
- Inchikey
- DQEABNIOXCZHOW-UNPHAQEPSA-N
- Inchi
- InChI=1S/C25H41NO7/c1-6-26-10-23(11-30-2)15(27)8-16(32-4)25-13-7-12-14(31-3)9-24(29,17(13)19(12)28)18(22(25)26)20(33-5)21(23)25/h12-22,27-29H,6-11H2,1-5H3/t12-,13-,14+,15-,16+,17-,18+,19+,20-,21-,22-,23+,24-,25+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)OC)O)COC
- Cas Id
- Ob Score
- Mol Logp
- 0.1269
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ezochasmanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ezochasmanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ezochasmanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ezochasmanine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026323
Tcmid
7699
Pub Chem
100981288
Tcmbank
TCMBANKIN038762
Etcm Ingredient
Ezochasmanine
Itcmdb Generated
ITX-INGREDIENT-473A5E5CCDE7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H41NO7/c1-6-26-10-23(11-30-2)15(27)8-16(32-4)25-13-7-12-14(31-3)9-24(29,17(13)19(12)28)18(22(25)26)20(33-5)21(23)25/h12-22,27-29H,6-11H2,1-5H3/t12-,13-,14+,15-,16+,17-,18+,19+,20-,21-,22-,23+,24-,25+/m1/s1
Mol Wt
467.6030000000002
Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)O)COC
Mol Log P
0.1269000000000023
In Ch Ikey
DQEABNIOXCZHOW-UNPHAQEPSA-N
Mol2 Path
/TCM_database/2007_3d_all/07700.mol2
Reference
4678
Num Hdonors
3
Drug Likeness
0.507
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)O)COC
Molecular Weight
467.290
Molecular Weight
467.6 g/mol
Molecular Formula
C25H41NO7
Molecular Formula
C25H41NO7
Molecular Formula
C25H41NO7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.251
Quantitative Estimate Of Drug Likeness（Qed）
0.507