Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28809
- Core Entity Id
- 35208
- Source Entity Count
- 1
- Preferred Name
- Oxotuberostemonine
- Name En
- Pubchem Id
- 101593022
- Smiles Canonical
- CCC1C(C2C(C(=O)OC23CC(N4C3=C1CCCC4)C5CC(C(=O)O5)C)C)O
- Molecular Formula
- C22H31NO5
- Molecular Weight
- 389.4920
- Inchikey
- AQNPGXKKPJKNFG-PXEDUFHISA-N
- Inchi
- InChI=1S/C22H31NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-22(19(14)23)17(18(13)24)12(3)21(26)28-22/h11-13,15-18,24H,4-10H2,1-3H3/t11-,12-,13+,15-,16-,17-,18-,22-/m0/s1
- Isomeric Smiles
- CC[C@H]1[C@@H]([C@@H]2[C@@H](C(=O)O[C@@]23C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)C)O
- Cas Id
- 20675-62-1
- Ob Score
- 17.9449
- Mol Logp
- 2.3989
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxotuberostemonine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxotuberostemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxotuberostemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxotuberostemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxotuberostemonine Ⅱ
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
oxotuberostemonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Oxotuberostemonine Ⅱ
Cross References
Trusted external identifiers retained for this final record.
Cas
20675-62-1
Herb
HBIN038462HBIN038463
Tcmid
1642625393
Tcmsp
MOL009407MOL009408
Sym Map
SMIT00294SMIT10540
Tcm Id
1853
Pub Chem
101593022
Tcmbank
TCMBANKIN026096TCMBANKIN043894TCMBANKIN060748
Etcm Ingredient
oxotuberostemonineoxotuberostemonine Ⅱ
Itcmdb Generated
ITX-INGREDIENT-9164F1D3CFBBITX-INGREDIENT-A1A3C062BB57ITX-INGREDIENT-B4644A37666C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H31NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-22(19(14)23)17(18(13)24)12(3)21(26)28-22/h11-13,15-18,24H,4-10H2,1-3H3/t11-,12-,13+,15-,16-,17-,18-,22-/m0/s1
Mol Wt
389.4920000000001
Cas Id
20675-62-1
Smiles
CCC1C(C2C(C(=O)OC23CC(N4C3=C1CCCC4)C5CC(C(=O)O5)C)C)O
Mol Log P
2.398900000000002
Version
v1,v2
In Ch Ikey
AQNPGXKKPJKNFG-PXEDUFHISA-N
Ob Score
17.9448569218.20318.203294718.203295
Suppress
0
Tcm Name
治理百步
Tcm Name2
ZHI LI BAI BU
Mol2 Path
/TCM_database/2007_3d_all/16437.mol2
Reference
6, 1521
Num Hdonors
1
Tcm Name En
Sessile Stemona
Drug Likeness
0.731
Num Hacceptors
6
Isomeric Smiles
CC[C@H]1[C@@H]([C@@H]2[C@@H](C(=O)O[C@@]23C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)C)O
Molecule Weight
389.54
Canonical Smiles
CCC1C(C2C(C(=O)OC23CC(N4C3=C1CCCC4)C5CC(C(=O)O5)C)C)O
Molecular Weight
389.220
Molecular Weight
17.944857389.54
Molecule Formula
C22H31NO5
Molecular Formula
C22H31NO5
Molecular Formula
389.54C22H31NO5
Molecular Formula
C22H31NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.4470.889
Quantitative Estimate Of Drug Likeness（Qed）
0.731