Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13465
- Core Entity Id
- 18136
- Source Entity Count
- 1
- Preferred Name
- Callophylline b
- Name En
- Pubchem Id
- 101615678
- Smiles Canonical
- CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=C(C=C4)C5C6CCC(C(C6CC7N5CCC8=C7NC9=C8C(=CC=C9)O)C(=O)OC)O)O
- Molecular Formula
- C43H52N4O8
- Molecular Weight
- 752.9090
- Inchikey
- KJJIVLXZRLRBDB-QPXBKICLSA-N
- Inchi
- InChI=1S/C43H52N4O8/c1-5-21-19-46-15-13-24-36-30(45-38(24)31(46)17-26(21)28(20-53-2)42(51)54-3)11-9-25(41(36)50)40-22-10-12-34(49)37(43(52)55-4)27(22)18-32-39-23(14-16-47(32)40)35-29(44-39)7-6-8-33(35)48/h6-9,11,20-22,26-27,31-32,34,37,40,44-45,48-50H,5,10,12-19H2,1-4H3/b28-20+/t21-,22+,26-,27-,31-,32+,34-,37+,40+/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=C(C=C4)[C@H]5[C@@H]6CC[C@@H]([C@@H]([C@H]6C[C@H]7N5CCC8=C7NC9=C8C(=CC=C9)O)C(=O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.9295
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Callophylline B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Callophylline B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Callophylline b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Callophylline b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
厚叶钩藤*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU YE GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thickleaf Gambirplant*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
厚叶钩藤*HOU YE GOU TENGThickleaf Gambirplant*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019396
Npass
NPC170039
Tcmid
2982
Pub Chem
101615678
Tcmbank
TCMBANKIN037386
Etcm Ingredient
Callophylline B
Itcmdb Generated
ITX-INGREDIENT-A52048BCB706
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H52N4O8/c1-5-21-19-46-15-13-24-36-30(45-38(24)31(46)17-26(21)28(20-53-2)42(51)54-3)11-9-25(41(36)50)40-22-10-12-34(49)37(43(52)55-4)27(22)18-32-39-23(14-16-47(32)40)35-29(44-39)7-6-8-33(35)48/h6-9,11,20-22,26-27,31-32,34,37,40,44-45,48-50H,5,10,12-19H2,1-4H3/b28-20+/t21-,22+,26-,27-,31-,32+,34-,37+,40+/m0/s1
Mol Wt
752.9090000000002
Mol Log P
5.929500000000008
In Ch Ikey
KJJIVLXZRLRBDB-QPXBKICLSA-N
Tcm Name
厚叶钩藤*
Tcm Name2
HOU YE GOU TENG
Mol2 Path
/TCM_database/2007_3d_all/02982.mol2
Reference
5341
Num Hdonors
5
Tcm Name En
Thickleaf Gambirplant*
Drug Likeness
0.091
Num Hacceptors
10
Isomeric Smiles
CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=C(C=C4)[C@H]5[C@@H]6CC[C@@H]([C@@H]([C@H]6C[C@H]7N5CCC8=C7NC9=C8C(=CC=C9)O)C(=O)OC)O)O
Canonical Smiles
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=C(C=C4)C5C6CCC(C(C6CC7N5CCC8=C7NC9=C8C(=CC=C9)O)C(=O)OC)O)O
Molecular Weight
752.380
Molecular Weight
752.9 g/mol
Molecular Formula
C43H52N4O8
Molecular Formula
C43H52N4O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.999
Quantitative Estimate Of Drug Likeness（Qed）
0.091