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
- 31745
- Core Entity Id
- 38474
- Source Entity Count
- 1
- Preferred Name
- Reserpinine 1
- Name En
- Pubchem Id
- 98632849
- Smiles Canonical
- CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC
- Molecular Formula
- C22H26N2O4
- Molecular Weight
- 382.4600
- Inchikey
- KXEMQEGRZWUKJS-RXDRHKEWSA-N
- Inchi
- InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16+,17-,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1874
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reserpinine 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Reserpinine 1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Reserpinine 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reserpinine 1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
长春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greater Periwinkle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tetraphylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tetraphylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-Methoxyajmalicine
Role
alias
Source
HERB_v2
Preferred
No
Name
482-94-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101317966
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-587-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (19alpha)-16,17-didehydro-11-methoxy-19-methyloxayohimban-16-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00041807
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC606024
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15385149
Role
alias
Source
HERB_v2
Preferred
No
Name
tetraphyllin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长春花DA CHANG CHUN HUAGreater PeriwinkleTetraphylline11-Methoxyajmalicine482-94-0DTXSID101317966EINECS 207-587-4Methyl (19alpha)-16,17-didehydro-11-methoxy-19-methyloxayohimban-16-carboxylateNS00041807NSC606024SCHEMBL15385149tetraphyllin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042096HBIN046120
Tcmid
18619
Tcm Id
527
Pub Chem
98632849164617
Tcmbank
TCMBANKIN049370TCMBANKIN060389TCMBANKIN004635
Etcm Ingredient
Reserpinine 1
Itcmdb Generated
ITX-INGREDIENT-0DBD9197C5A8ITX-INGREDIENT-2D67C4234ADA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16+,17-,20-/m1/s1
Mol Wt
382.4600000000001
Smiles
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC
Mol Log P
3.187400000000001
In Ch Ikey
KXEMQEGRZWUKJS-RXDRHKEWSA-N
Tcm Name
长春花
Tcm Name2
DA CHANG CHUN HUA
Mol2 Path
/TCM_database/2007_3d_all/18634.mol2
Reference
660, 1521
Num Hdonors
1
Tcm Name En
Greater Periwinkle
Drug Likeness
0.809
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC
Canonical Smiles
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC
Molecular Weight
382.190
Molecular Weight
382.5 g/mol
Molecular Formula
C22H26N2O4
Molecular Formula
C22H26N2O4
Molecular Formula
C22H26N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.809