Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28179
- Core Entity Id
- 34506
- Source Entity Count
- 1
- Preferred Name
- Ochrolifuanine a
- Name En
- Pubchem Id
- 215338
- Smiles Canonical
- CCC1CN2CCC3=C(C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37
- Molecular Formula
- C29H34N4
- Molecular Weight
- 438.6190
- Inchikey
- BYHWAEAVIGYEBJ-QJTMEEEXSA-N
- Inchi
- InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37
- Cas Id
- Ob Score
- Mol Logp
- 5.8716
- Num H Donors
- 3
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ochrolifuanine A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ochrolifuanine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ochrolifuanine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ochrolifuanine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ochrolifuanine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ochrolifuanine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
疑似玫瑰树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI SI MEI GUI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Confusable Ochrosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-Norcorynan, 16-(2,3,4,9-tetrahydro-1H-pyrido(4,3-b)indol-1-yl)-, (16R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
17-Norcorynan, 16-(2,3,4,9-tetrahydro-1H-pyrido(4,3-b)indol-1-yl)-, (16R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
35527-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
35527-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09229
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09229
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7720
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7720
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459625
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL459625
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL5171542
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5171542
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60189027
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60189027
Role
alias
Source
HERB_v2
Preferred
No
Name
Ochrolifuanin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ochrolifuanin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Ochrolifuanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ochrolifuanine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
疑似玫瑰树YI SI MEI GUI SHUConfusable Ochrosia(2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine17-Norcorynan, 16-(2,3,4,9-tetrahydro-1H-pyrido(4,3-b)indol-1-yl)-, (16R)-35527-46-9C09229CHEBI:7720CHEMBL459625CHEMBL5171542DTXSID60189027Ochrolifuanin AOchrolifuanine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037699
Tcmid
15914
Sym Map
SMIT16959
Pub Chem
215338
Tcmbank
TCMBANKIN040290
Etcm Ingredient
Ochrolifuanine A
Itcmdb Generated
ITX-INGREDIENT-C657DE079065
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1
Mol Wt
438.6190000000001
Mol Log P
5.871600000000005
Version
v1,v2
In Ch Ikey
BYHWAEAVIGYEBJ-QJTMEEEXSA-N
Suppress
0
Tcm Name
疑似玫瑰树
Tcm Name2
YI SI MEI GUI SHU
Mol2 Path
/TCM_database/2007_3d_all/15924.mol2
Reference
658
Num Hdonors
3
Tcm Name En
Confusable Ochrosia
Drug Likeness
0.374
Num Hacceptors
2
Isomeric Smiles
CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37
Canonical Smiles
CCC1CN2CCC3=C(C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37
Herb Alias Names
OchrolifuanineOchrolifuanin A35527-46-9(2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine17-Norcorynan, 16-(2,3,4,9-tetrahydro-1H-pyrido(4,3-b)indol-1-yl)-, (16R)-CHEBI:7720CHEMBL5171542DTXSID60189027C09229
Molecular Weight
438.280
Molecular Weight
438.6 g/mol
Molecular Formula
C29H34N4
Molecular Formula
C29H34N4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.374