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
- 16234
- Core Entity Id
- 21213
- Source Entity Count
- 1
- Preferred Name
- Daturametelin f
- Name En
- Pubchem Id
- 5316312
- Smiles Canonical
- CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=O)C)CC=C6C3(C(=O)CC(C6)S(=O)(=O)O)C
- Molecular Formula
- C27H36O8S
- Molecular Weight
- 520.6440
- Inchikey
- NBURNTZGPJGRCR-YKXXZVKYSA-N
- Inchi
- InChI=1S/C27H36O8S/c1-25-9-8-20-16(5-4-14-10-15(36(31,32)33)11-22(28)27(14,20)3)18(25)6-7-19(25)17-13-34-26(2)12-21(17)35-24(30)23(26)29/h4,15-21H,5-13H2,1-3H3,(H,31,32,33)/t15?,16?,17?,18?,19?,20?,21?,25-,26?,27-/m0/s1
- Isomeric Smiles
- C[C@]12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=O)C)CC=C6[C@@]3(C(=O)CC(C6)S(=O)(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2905
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daturametelin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daturametelin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daturametelin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
daturametelin f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022740
Npass
NPC77848
Tcmid
4669
Pub Chem
5316312
Tcmbank
TCMBANKIN027557
Etcm Ingredient
Daturametelin F
Itcmdb Generated
ITX-INGREDIENT-B700BB0FDF13
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O8S/c1-25-9-8-20-16(5-4-14-10-15(36(31,32)33)11-22(28)27(14,20)3)18(25)6-7-19(25)17-13-34-26(2)12-21(17)35-24(30)23(26)29/h4,15-21H,5-13H2,1-3H3,(H,31,32,33)/t15?,16?,17?,18?,19?,20?,21?,25-,26?,27-/m0/s1
Mol Wt
520.6440000000003
Smiles
CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=O)C)CC=C6C3(C(=O)CC(C6)S(=O)(=O)O)C
Mol Log P
3.290500000000002
In Ch Ikey
NBURNTZGPJGRCR-YKXXZVKYSA-N
Num Hdonors
1
Drug Likeness
0.255
Num Hacceptors
7
Isomeric Smiles
C[C@]12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=O)C)CC=C6[C@@]3(C(=O)CC(C6)S(=O)(=O)O)C
Canonical Smiles
CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=O)C)CC=C6C3(C(=O)CC(C6)S(=O)(=O)O)C
Molecular Weight
520.210
Molecular Formula
C27H36O8S
Molecular Formula
C27H36O8S
Molecular Formula
C27H36O8S
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.255