Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13738
- Core Entity Id
- 18439
- Source Entity Count
- 1
- Preferred Name
- Caracurine v
- Name En
- Pubchem Id
- 168927
- Smiles Canonical
- C1CN2CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61
- Molecular Formula
- C38H40N4O2
- Molecular Weight
- 584.7640
- Inchikey
- CIRUUTNLDXXBKU-HCKBHOMASA-N
- Inchi
- InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1
- Isomeric Smiles
- C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61
- Cas Id
- Ob Score
- Mol Logp
- 4.2666
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caracurine V
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caracurine V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caracurine v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caracurine v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
caracurine v
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetrazatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetrazatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
630-87-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
630-87-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50025037
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50025037
Role
alias
Source
HERB_v2
Preferred
No
Name
C09100
Role
alias
Source
HERB_v2
Preferred
No
Name
C09100
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3382
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3382
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL380352
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL380352
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106055
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106055
Role
alias
Source
HERB_v2
Preferred
No
Name
阿弗泽尔马钱子; 长花序马钱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A FU ZE ER MA QIAN ZI; CHANG HUA XU MA QIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Afzel Poisonnut*; Longthyrsus Poisonnut*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetrazatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene630-87-5BDBM50025037C09100CHEBI:3382CHEMBL380352Q27106055阿弗泽尔马钱子; 长花序马钱子A FU ZE ER MA QIAN ZI; CHANG HUA XU MA QIAN ZIAfzel Poisonnut*; Longthyrsus Poisonnut*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019704
Npass
NPC320147
Tcmid
3148
Sym Map
SMIT22824
Tcm Id
12588125895896
Pub Chem
168927
Tcmbank
TCMBANKIN017833TCMBANKIN054562
Etcm Ingredient
Caracurine V
Itcmdb Generated
ITX-INGREDIENT-333582E0055DITX-INGREDIENT-A563268A2D77ITX-INGREDIENT-56B63ED4AEC3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1
Mol Wt
584.7640000000004
Smiles
C1CN2CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61
Mol Log P
4.266600000000004
Version
v2
In Ch Ikey
CIRUUTNLDXXBKU-HCKBHOMASA-N
Suppress
0
Tcm Name
阿弗泽尔马钱子; 长花序马钱子
Tcm Name2
A FU ZE ER MA QIAN ZI; CHANG HUA XU MA QIAN ZI
Mol2 Path
/TCM_database/2003_3d_all/1173.mol2
Reference
661
Num Hdonors
0
Tcm Name En
Afzel Poisonnut*; Longthyrsus Poisonnut*
Drug Likeness
0.431
Num Hacceptors
6
Isomeric Smiles
C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61
Canonical Smiles
C1CN2CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61
Herb Alias Names
630-87-5CHEBI:3382(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetrazatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaeneCHEMBL380352C09100BDBM50025037Q27106055
Molecular Weight
584.320
Molecular Weight
584.7 g/mol
Molecular Formula
C38H40N4O2
Molecular Formula
C38H40N4O2
Molecular Formula
C38H40N4O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.431