Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28662
- Core Entity Id
- 35045
- Source Entity Count
- 1
- Preferred Name
- Ormosanine
- Name En
- Pubchem Id
- 904194
- Smiles Canonical
- C1CCNC(C1)C23CC(CC4C2NCCC4)C5CCCCN5C3
- Molecular Formula
- C20H35N3
- Molecular Weight
- 317.5210
- Inchikey
- YUKCLPPRYNXRAF-VTYCOLDWSA-N
- Inchi
- InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m0/s1
- Isomeric Smiles
- C1CCN[C@H](C1)[C@]23C[C@H](C[C@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3
- Cas Id
- Ob Score
- Mol Logp
- 2.7612
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ormosanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ormosanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ormosanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ormosanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,7S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,7S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:36286
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:36286
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10332021
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10332021
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27116773
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27116773
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piptanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
piptanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,7R,9S,10R)-1-[(2S)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
7344-67-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10779
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8243
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20283116
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70332022
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,7S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecaneCHEBI:36286DTXSID10332021Q27116773Piptanthine(1S,2S,7R,9S,10R)-1-[(2S)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane7344-67-4C10779CHEBI:8243DTXCID20283116DTXSID70332022
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038286HBIN040109
Tcmid
1619533047
Pub Chem
904194139292168442961
Tcmbank
TCMBANKIN025617TCMBANKIN025205
Etcm Ingredient
Ormosanine
Itcmdb Generated
ITX-INGREDIENT-75D5996641D3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m0/s1
Mol Wt
317.5210000000001
Smiles
C1CCNC(C1)C23CC(CC4C2NCCC4)C5CCCCN5C3
Mol Log P
2.761200000000001
In Ch Ikey
YUKCLPPRYNXRAF-VTYCOLDWSA-N
Num Hdonors
2
Drug Likeness
0.779
Num Hacceptors
3
Isomeric Smiles
C1CCN[C@H](C1)[C@]23C[C@H](C[C@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3
Canonical Smiles
C1CCNC(C1)C23CC(CC4C2NCCC4)C5CCCCN5C3
Herb Alias Names
CHEBI:36286(1R,2R,7S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecaneDTXSID10332021(1R,2R,7S,9S,10R)-1-((2R)-piperidin-2-yl)-3,15-diazatetracyclo(7.7.1.02,7.010,15)heptadecaneQ27116773
Molecular Weight
317.280
Molecular Weight
317.5 g/mol
Molecular Formula
C20H35N3
Molecular Formula
C20H35N3
Molecular Formula
C20H35N3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.743
Quantitative Estimate Of Drug Likeness（Qed）
0.779