Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36744
- Core Entity Id
- 44037
- Source Entity Count
- 1
- Preferred Name
- Withametelin e
- Name En
- Pubchem Id
- 101630647
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)CO
- Molecular Formula
- C28H38O7
- Molecular Weight
- 486.6050
- Inchikey
- ZYXVOZNURJLMFP-IBLUKMDJSA-N
- Inchi
- InChI=1S/C28H38O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)16-7-8-17-22-18(11-21(31)26(16,17)3)27(4)20(30)6-5-9-28(27,33)24-23(22)35-24/h5-6,14,16-19,21-24,29,31,33H,7-12H2,1-4H3/t14-,16+,17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)CO
- Cas Id
- Ob Score
- 23.9817
- Mol Logp
- 2.3237
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Withametelin E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Withametelin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Withametelin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Withametelin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Withametelin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Withametelin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048304
Tcmsp
MOL011537
Sym Map
SMIT12418
Pub Chem
101630647
Tcmbank
TCMBANKIN004974
Etcm Ingredient
Withametelin E
Itcmdb Generated
ITX-INGREDIENT-660B881F111C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H38O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)16-7-8-17-22-18(11-21(31)26(16,17)3)27(4)20(30)6-5-9-28(27,33)24-23(22)35-24/h5-6,14,16-19,21-24,29,31,33H,7-12H2,1-4H3/t14-,16+,17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1
Mol Wt
486.6050000000002
Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)CO
Mol Log P
2.323700000000002
Version
v1,v2
In Ch Ikey
ZYXVOZNURJLMFP-IBLUKMDJSA-N
Ob Score
23.9817018923.98170223.982
Suppress
0
Num Hdonors
3
Drug Likeness
0.414
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)CO
Molecule Weight
488.68
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)CO
Molecular Weight
488.280
Molecular Weight
486.6 g/mol
Molecular Formula
C28H40O7
Molecular Formula
C28H38O7
Molecular Formula
C28H38O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.192
Quantitative Estimate Of Drug Likeness（Qed）
0.413