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
- 16228
- Core Entity Id
- 21207
- Source Entity Count
- 1
- Preferred Name
- Daturametelin e
- Name En
- Pubchem Id
- 5316311
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)CC(C5)S(=O)(=O)O)C)C)COC
- Molecular Formula
- C29H42O8S
- Molecular Weight
- 550.7140
- Inchikey
- YMQKMFYTZQXMTQ-DOTXZWEJSA-N
- Inchi
- InChI=1S/C29H42O8S/c1-16-11-25(37-27(32)21(16)15-36-4)20(14-30)23-8-7-22-19-6-5-17-12-18(38(33,34)35)13-26(31)29(17,3)24(19)9-10-28(22,23)2/h5,18-20,22-25,30H,6-15H2,1-4H3,(H,33,34,35)/t18?,19?,20?,22?,23?,24?,25?,28-,29-/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)OC(C1)C(CO)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(C(=O)CC(C5)S(=O)(=O)O)C)C)COC
- Cas Id
- Ob Score
- Mol Logp
- 3.8877
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daturametelin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daturametelin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daturametelin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
daturametelin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022732
Npass
NPC99802
Tcmid
4668
Tcm Id
22318
Pub Chem
5316311
Tcmbank
TCMBANKIN006729
Etcm Ingredient
Daturametelin E
Itcmdb Generated
ITX-INGREDIENT-67654EEE5F55
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O8S/c1-16-11-25(37-27(32)21(16)15-36-4)20(14-30)23-8-7-22-19-6-5-17-12-18(38(33,34)35)13-26(31)29(17,3)24(19)9-10-28(22,23)2/h5,18-20,22-25,30H,6-15H2,1-4H3,(H,33,34,35)/t18?,19?,20?,22?,23?,24?,25?,28-,29-/m0/s1
Mol Wt
550.7140000000002
Smiles
CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)CC(C5)S(=O)(=O)O)C)C)COC
Mol Log P
3.887700000000002
In Ch Ikey
YMQKMFYTZQXMTQ-DOTXZWEJSA-N
Num Hdonors
2
Drug Likeness
0.29
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(=O)OC(C1)C(CO)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(C(=O)CC(C5)S(=O)(=O)O)C)C)COC
Canonical Smiles
CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)CC(C5)S(=O)(=O)O)C)C)COC
Molecular Weight
550.260
Molecular Weight
0
Molecular Formula
C29H42O8S
Molecular Formula
C29H42O8S
Molecular Formula
C29H42O8S
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.290