Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23036
- Core Entity Id
- 28793
- Source Entity Count
- 1
- Preferred Name
- Isotalatizidine
- Name En
- Pubchem Id
- 11452543
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)COC
- Molecular Formula
- C23H37NO5
- Molecular Weight
- 407.5510
- Inchikey
- RBSZCNOWHDHRFZ-VHNKBEDGSA-N
- Inchi
- InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC
- Cas Id
- 7633-68-3
- Ob Score
- 50.8240
- Mol Logp
- 0.8771
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotalatizidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isotalatizidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isotalatizidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isotalatizidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7633-68-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7633-68-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7633-68-3
Role
alias
Source
TCMBank
Preferred
No
Name
Isotalatizidine
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC70687988
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol7633-68-3ZINC70687988
Cross References
Trusted external identifiers retained for this final record.
Cas
7633-68-3
Herb
HBIN031283
Tcmid
11725
Tcmsp
MOL002422
Sym Map
SMIT00501
Tcm Id
3335
Pub Chem
1145254312304574138404392164010283084020458644178358512
Tcmbank
TCMBANKIN036843
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1
Mol Wt
407.5510000000002
Cas Id
7633-68-3
Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)COC
Mol Log P
0.8771000000000004
Version
v1,v2
In Ch Ikey
RBSZCNOWHDHRFZ-VHNKBEDGSA-N
Ob Score
50.82450.82413550.82413548
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/11728.mol2
Reference
660, 1521
Num Hdonors
3
Drug Likeness
0.642
Num Hacceptors
6
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC
Molecule Weight
407.61
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)COC
Herb Alias Names
7633-68-3(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Molecular Weight
407.54
Molecule Formula
C23H37NO5
Molecular Formula
C23H37NO5
Molecular Formula
C23H37NO5
Num Rotatable Bonds
4