Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33421
- Core Entity Id
- 40339
- Source Entity Count
- 1
- Preferred Name
- Sinomontanine e
- Name En
- Pubchem Id
- 5321329
- Smiles Canonical
- CCN1CC2(C3CC4C1C3(C5CC6C(CC4(C5(C6OC)O)O)OC)C(CC2O)O)O
- Molecular Formula
- C22H35NO7
- Molecular Weight
- 425.5220
- Inchikey
- ZXJSAXUDNWYOEW-HZSGYNPUSA-N
- Inchi
- InChI=1S/C22H35NO7/c1-4-23-9-19(26)13-6-11-17(23)21(13,16(25)7-15(19)24)14-5-10-12(29-2)8-20(11,27)22(14,28)18(10)30-3/h10-18,24-28H,4-9H2,1-3H3/t10?,11-,12+,13-,14?,15?,16?,17?,18?,19-,20?,21?,22+/m1/s1
- Isomeric Smiles
- CCN1C[C@]2([C@H]3C[C@@H]4C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2848
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sinomontanine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sinomontanine e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinomontanine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sinomontanine e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044113
Tcmid
19941
Pub Chem
5321329
Tcmbank
TCMBANKIN033710
Etcm Ingredient
Sinomontanine E
Itcmdb Generated
ITX-INGREDIENT-DF064B863C3C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H35NO7/c1-4-23-9-19(26)13-6-11-17(23)21(13,16(25)7-15(19)24)14-5-10-12(29-2)8-20(11,27)22(14,28)18(10)30-3/h10-18,24-28H,4-9H2,1-3H3/t10?,11-,12+,13-,14?,15?,16?,17?,18?,19-,20?,21?,22+/m1/s1
Mol Wt
425.5220000000001
Smiles
CCN1CC2(C3CC4C1C3(C5CC6C(CC4(C5(C6OC)O)O)OC)C(CC2O)O)O
Mol Log P
-1.284799999999997
In Ch Ikey
ZXJSAXUDNWYOEW-HZSGYNPUSA-N
Num Hdonors
5
Drug Likeness
0.379
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@]2([C@H]3C[C@@H]4C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O
Canonical Smiles
CCN1CC2(C3CC4C1C3(C5CC6C(CC4(C5(C6OC)O)O)OC)C(CC2O)O)O
Molecular Weight
425.240
Molecular Formula
C22H35NO7
Molecular Formula
C22H35NO7
Molecular Formula
C22H35NO7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.882
Quantitative Estimate Of Drug Likeness（Qed）
0.379