Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11041
- Core Entity Id
- 15436
- Source Entity Count
- 1
- Preferred Name
- (+)-antioquine
- Name En
- Pubchem Id
- 10393931
- Smiles Canonical
- CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
- Molecular Formula
- C37H40N2O6
- Molecular Weight
- 608.7350
- Inchikey
- MNNXIEANPHEHSB-WDYNHAJCSA-N
- Inchi
- InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.4397
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Antioquine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-antioquine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-antioquine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Antioquine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
番荔枝科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Guatteria boliviana (Annonaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Antioquine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antioquine
Role
alias
Source
HERB_v2
Preferred
No
Name
Antioquine (S,R)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antioquine (S,R)
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292467
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292467
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452904
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452904
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601318369
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601318369
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6044740
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6044740
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(−)-Antioquine番荔枝科Guatteria boliviana (Annonaceae)AntioquineAntioquine (S,R)BDBM50292467CHEMBL452904DTXSID601318369SCHEMBL6044740
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016378
Npass
NPC22115
Tcmid
1459
Tcm Id
9919
Pub Chem
10393931
Tcmbank
TCMBANKIN003216
Etcm Ingredient
(+)-Antioquine
Itcmdb Generated
ITX-INGREDIENT-06A68172BACCITX-INGREDIENT-B060901C1A39
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1
Mol Wt
608.7350000000004
Mol Log P
6.43970000000001
In Ch Ikey
MNNXIEANPHEHSB-WDYNHAJCSA-N
Tcm Name
番荔枝科
Tcm Name2
Guatteria boliviana (Annonaceae)
Mol2 Path
/TCM_database/2007_3d_all/01460.mol2
Reference
3976
Num Hdonors
2
Drug Likeness
0.275
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
Herb Alias Names
AntioquineCHEMBL452904Antioquine (S,R)SCHEMBL6044740DTXSID601318369BDBM50292467
Molecular Weight
608.290
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.992
Quantitative Estimate Of Drug Likeness（Qed）
0.275