Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32745
- Core Entity Id
- 39590
- Source Entity Count
- 1
- Preferred Name
- Sceleratine
- Name En
- Pubchem Id
- 102004938
- Smiles Canonical
- CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
- Molecular Formula
- C18H27NO7
- Molecular Weight
- 369.4140
- Inchikey
- KWEQCWXCFQWUQU-AUBWXPIGSA-N
- Inchi
- InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1
- Isomeric Smiles
- C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.7841
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sceleratine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sceleratine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sceleratine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,6R)-4,7-DIHYDROXY-4-(HYDROXYMETHYL)-5,6,7-TRIMETHYL-2,9-DIOXA-14-AZATRICYCLO[9.5.1.0(1)?,(1)?]HEPTADEC-11-ENE-3,8-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,6R)-4,7-DIHYDROXY-4-(HYDROXYMETHYL)-5,6,7-TRIMETHYL-2,9-DIOXA-14-AZATRICYCLO[9.5.1.0(1)?,(1)?]HEPTADEC-11-ENE-3,8-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,6R)-4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,6R)-4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
21-Norsenecionan-11,16-dione, 15,20-dihydro-12,15,20-trihydroxy-14-methyl-, (14-alpha,15-alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-Norsenecionan-11,16-dione, 15,20-dihydro-12,15,20-trihydroxy-14-methyl-, (14-alpha,15-alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6190-25-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6190-25-6
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 4720658
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 4720658
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sceleratin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sceleratin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,6R)-4,7-DIHYDROXY-4-(HYDROXYMETHYL)-5,6,7-TRIMETHYL-2,9-DIOXA-14-AZATRICYCLO[9.5.1.0(1)?,(1)?]HEPTADEC-11-ENE-3,8-DIONE(1R,6R)-4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione21-Norsenecionan-11,16-dione, 15,20-dihydro-12,15,20-trihydroxy-14-methyl-, (14-alpha,15-alpha)-6190-25-6BRN 4720658Sceleratin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043314
Tcmid
19446
Tcm Id
119723865
Pub Chem
102004938165417
Tcmbank
TCMBANKIN030538
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1
Mol Wt
369.4140000000001
Smiles
CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
Mol Log P
-0.7840999999999985
In Ch Ikey
KWEQCWXCFQWUQU-AUBWXPIGSA-N
Num Hdonors
3
Drug Likeness
0.407
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
Canonical Smiles
CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
Herb Alias Names
6190-25-6Sceleratin(1R,6R)-4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dioneBRN 472065821-Norsenecionan-11,16-dione, 15,20-dihydro-12,15,20-trihydroxy-14-methyl-, (14-alpha,15-alpha)-(1R,6R)-4,7-DIHYDROXY-4-(HYDROXYMETHYL)-5,6,7-TRIMETHYL-2,9-DIOXA-14-AZATRICYCLO[9.5.1.0(1)?,(1)?]HEPTADEC-11-ENE-3,8-DIONE
Molecular Weight
369.4 g/mol
Molecular Formula
C18H27NO7
Molecular Formula
C18H27NO7
Num Rotatable Bonds
1