Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14567
- Core Entity Id
- 19356
- Source Entity Count
- 1
- Preferred Name
- Circinadine b
- Name En
- Pubchem Id
- 101380106
- Smiles Canonical
- CCN1CC2(C3CC4C1C3(C(CC2O)OC)C5CC6(C(CC4(C5C6O)O)OC)O)COC
- Molecular Formula
- C24H39NO7
- Molecular Weight
- 453.5760
- Inchikey
- ASRBVBIKKAZQBW-GBKCXYKWSA-N
- Inchi
- InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)14-6-12-19(25)24(14,16(31-3)7-15(21)26)13-8-23(29)17(32-4)9-22(12,28)18(13)20(23)27/h12-20,26-29H,5-11H2,1-4H3/t12-,13+,14+,15+,16-,17-,18+,19+,20+,21+,22-,23-,24+/m0/s1
- Isomeric Smiles
- CCN1C[C@]2([C@H]3C[C@H]4C1[C@]3([C@H](C[C@H]2O)OC)C5C[C@@]6([C@H](C[C@]4(C5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)COC
- Cas Id
- Ob Score
- Mol Logp
- -0.3831
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Circinadine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Circinadine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Circinadine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Circinadine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Circinadine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Circinadine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Circinadine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Circinadine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
拳距瓜叶乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN JU GUA YE WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Circinate Hemsley Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Circinadine A拳距瓜叶乌头QUAN JU GUA YE WU TOUCircinate Hemsley Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020708HBIN020709
Tcmid
37353736
Pub Chem
10138010611556114
Tcmbank
TCMBANKIN012657TCMBANKIN038708TCMBANKIN061235
Etcm Ingredient
Circinadine ACircinadine B
Itcmdb Generated
ITX-INGREDIENT-217B1EBD03D3ITX-INGREDIENT-316E8C6C6EACITX-INGREDIENT-5A694C37DBBD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)14-6-12-19(25)24(14,16(31-3)7-15(21)26)13-8-23(29)17(32-4)9-22(12,28)18(13)20(23)27/h12-20,26-29H,5-11H2,1-4H3/t12-,13+,14+,15+,16-,17-,18+,19+,20+,21+,22-,23-,24+/m0/s1InChI=1S/C32H45NO9/c1-6-33-15-29(16-38-2)21-11-19-26(33)32(21,23(40-4)12-22(29)34)20-13-31(37)24(41-5)14-30(19,36)25(20)27(31)42-28(35)17-7-9-18(39-3)10-8-17/h7-10,19-27,34,36-37H,6,11-16H2,1-5H3/t19-,20?,21+,22+,23-,24-,25?,26?,27+,29+,30-,31-,32+/m0/s1
Mol Wt
453.5760000000002587.7100000000003
Smiles
CCN1CC2(C3CC4C1C3(C(CC2O)OC)C5CC6(C(CC4(C5C6O)O)OC)O)COC
Mol Log P
-0.38309999999999761.4902
In Ch Ikey
ASRBVBIKKAZQBW-GBKCXYKWSA-NCQTKITISLNQYEI-RGJHCGEQSA-N
Tcm Name
拳距瓜叶乌头
Tcm Name2
QUAN JU GUA YE WU TOU
Mol2 Path
/TCM_database/2007_3d_all/03735.mol2/TCM_database/2007_3d_all/03736.mol2
Reference
914
Num Hdonors
34
Tcm Name En
Circinate Hemsley Monkshood
Drug Likeness
0.3850.446
Num Hacceptors
108
Isomeric Smiles
CCN1C[C@]2([C@H]3C[C@H]4C1[C@]3([C@H](C[C@H]2O)OC)C5C[C@@]6([C@H](C[C@]4(C5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)COCCCN1C[C@]2([C@H]3C[C@H]4[C@@H]1[C@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6O)O)OC)O)COC
Canonical Smiles
CCN1CC2(C3CC4C1C3(C(CC2O)OC)C5CC6(C(CC4(C5C6O)O)OC)O)COCCCN1CC2(C3CC4C1C3(C(CC2O)OC)C5CC6(C(CC4(C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)COC
Molecular Weight
453.270587.310
Molecular Weight
453.6 g/mol
Molecular Formula
C24H39NO7C32H45NO9
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7C32H45NO9
Num Rotatable Bonds
58
Fda Maximum Daily Dose (Fdamdd)
0.9410.964
Quantitative Estimate Of Drug Likeness（Qed）
0.3850.446