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
- 18032
- Core Entity Id
- 23219
- Source Entity Count
- 1
- Preferred Name
- Enanderianin a
- Name En
- Pubchem Id
- 102317170
- Smiles Canonical
- CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)O)C
- Molecular Formula
- C24H32O9
- Molecular Weight
- 464.5110
- Inchikey
- LEVRALBKFMUOBN-FEQWJSIDSA-N
- Inchi
- InChI=1S/C24H32O9/c1-11-14-7-15(33-13(3)26)17-22-10-32-24(30,23(17,8-14)19(11)28)20(29)18(22)21(4,6-5-16(22)27)9-31-12(2)25/h14-18,20,27,29-30H,1,5-10H2,2-4H3/t14-,15-,16-,17+,18-,20+,21+,22+,23+,24-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4896
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enanderianin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enanderianin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enanderianin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
enanderianin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025057
Tcmid
6782
Pub Chem
102317170
Tcmbank
TCMBANKIN041148
Etcm Ingredient
Enanderianin A
Itcmdb Generated
ITX-INGREDIENT-BD84A9E67B9B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O9/c1-11-14-7-15(33-13(3)26)17-22-10-32-24(30,23(17,8-14)19(11)28)20(29)18(22)21(4,6-5-16(22)27)9-31-12(2)25/h14-18,20,27,29-30H,1,5-10H2,2-4H3/t14-,15-,16-,17+,18-,20+,21+,22+,23+,24-/m1/s1
Mol Wt
464.5110000000003
Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)O)C
Mol Log P
0.4896000000000001
In Ch Ikey
LEVRALBKFMUOBN-FEQWJSIDSA-N
Mol2 Path
/TCM_database/2007_3d_all/06783.mol2
Reference
4067
Num Hdonors
3
Drug Likeness
0.402
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)O)C
Canonical Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)O)C
Molecular Weight
464.200
Molecular Weight
464.5 g/mol
Molecular Formula
C24H32O9
Molecular Formula
C24H32O9
Molecular Formula
C24H32O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.402