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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32049
- Core Entity Id
- 38812
- Source Entity Count
- 1
- Preferred Name
- Rostratamine
- Name En
- Pubchem Id
- 44575623
- Smiles Canonical
- CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O)O
- Molecular Formula
- C27H35NO7
- Molecular Weight
- 485.5770
- Inchikey
- GQDQWQRPCUUAFD-LLFZLOFHSA-N
- Inchi
- InChI=1S/C27H35NO7/c1-16(29)25(32)10-11-27(34)24(25,3)21(35-22(31)17-5-4-12-28-15-17)14-20-23(2)8-7-19(30)13-18(23)6-9-26(20,27)33/h4-6,12,15,19-21,30,32-34H,7-11,13-14H2,1-3H3/t19-,20+,21+,23-,24+,25+,26-,27+/m0/s1
- Isomeric Smiles
- CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0905
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rostratamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rostratamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rostratamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-O-nicotinyldeacetylmetaplexigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-O-nicotinyldeacetylmetaplexigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479715
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479715
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-O-nicotinyldeacetylmetaplexigeninCHEMBL479715
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042462
Npass
NPC108535
Tcmid
18921
Pub Chem
44575623
Tcmbank
TCMBANKIN042958
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H35NO7/c1-16(29)25(32)10-11-27(34)24(25,3)21(35-22(31)17-5-4-12-28-15-17)14-20-23(2)8-7-19(30)13-18(23)6-9-26(20,27)33/h4-6,12,15,19-21,30,32-34H,7-11,13-14H2,1-3H3/t19-,20+,21+,23-,24+,25+,26-,27+/m0/s1
Mol Wt
485.5770000000002
Smiles
CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O)O
Mol Log P
2.0905
In Ch Ikey
GQDQWQRPCUUAFD-LLFZLOFHSA-N
Mol2 Path
/TCM_database/2007_3d_all/18936.mol2
Reference
660
Num Hdonors
4
Drug Likeness
0.377
Num Hacceptors
8
Isomeric Smiles
CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O)O
Canonical Smiles
CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O)O
Herb Alias Names
CHEMBL47971512-O-nicotinyldeacetylmetaplexigenin
Molecular Weight
485.6 g/mol
Molecular Formula
C27H35NO7
Molecular Formula
C27H35NO7
Num Rotatable Bonds
3