Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16176
- Core Entity Id
- 21149
- Source Entity Count
- 1
- Preferred Name
- Daphcalycinosidine c
- Name En
- Pubchem Id
- 102074149
- Smiles Canonical
- CC1CN2CC3CCC4=C5C(CC4)C(CC56C3(C2CC1C6=O)C)C(=O)OCC7C(C(C(C(O7)OC8C9C(CC=C9CO)C(=CO8)C(=O)O)O)O)O
- Molecular Formula
- C38H49NO12
- Molecular Weight
- 711.8050
- Inchikey
- BGFSQHCTVLDZEX-RBNODYIZSA-N
- Inchi
- InChI=1S/C38H49NO12/c1-16-11-39-12-19-6-3-17-4-8-21-23(10-38(28(17)21)32(44)22(16)9-26(39)37(19,38)2)34(47)48-15-25-29(41)30(42)31(43)36(50-25)51-35-27-18(13-40)5-7-20(27)24(14-49-35)33(45)46/h5,14,16,19-23,25-27,29-31,35-36,40-43H,3-4,6-13,15H2,1-2H3,(H,45,46)/t16-,19-,20-,21-,22+,23-,25-,26?,27-,29-,30+,31-,35?,36+,37-,38?/m1/s1
- Isomeric Smiles
- C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](CC56[C@]3(C2C[C@@H]1C6=O)C)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC8[C@H]9[C@H](CC=C9CO)C(=CO8)C(=O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2855
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphcalycinosidine C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Daphcalycinosidine C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daphcalycinosidine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daphcalycinosidine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牛耳枫子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU ER FENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Calyx-shaped Daphniphyllum Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛耳枫子NIU ER FENG ZICalyx-shaped Daphniphyllum Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022670
Npass
NPC250276
Tcmid
4639
Pub Chem
102074149
Tcmbank
TCMBANKIN039493
Etcm Ingredient
Daphcalycinosidine C
Itcmdb Generated
ITX-INGREDIENT-42E859BB15FE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H49NO12/c1-16-11-39-12-19-6-3-17-4-8-21-23(10-38(28(17)21)32(44)22(16)9-26(39)37(19,38)2)34(47)48-15-25-29(41)30(42)31(43)36(50-25)51-35-27-18(13-40)5-7-20(27)24(14-49-35)33(45)46/h5,14,16,19-23,25-27,29-31,35-36,40-43H,3-4,6-13,15H2,1-2H3,(H,45,46)/t16-,19-,20-,21-,22+,23-,25-,26?,27-,29-,30+,31-,35?,36+,37-,38?/m1/s1
Mol Wt
711.8050000000004
Mol Log P
1.285500000000002
In Ch Ikey
BGFSQHCTVLDZEX-RBNODYIZSA-N
Tcm Name
牛耳枫子
Tcm Name2
NIU ER FENG ZI
Mol2 Path
/TCM_database/2007_3d_all/04640.mol2
Reference
4754
Num Hdonors
5
Tcm Name En
Calyx-shaped Daphniphyllum Fruit
Drug Likeness
0.188
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](CC56[C@]3(C2C[C@@H]1C6=O)C)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC8[C@H]9[C@H](CC=C9CO)C(=CO8)C(=O)O)O)O)O
Canonical Smiles
CC1CN2CC3CCC4=C5C(CC4)C(CC56C3(C2CC1C6=O)C)C(=O)OCC7C(C(C(C(O7)OC8C9C(CC=C9CO)C(=CO8)C(=O)O)O)O)O
Molecular Weight
711.330
Molecular Weight
711.8 g/mol
Molecular Formula
C38H49NO12
Molecular Formula
C38H49NO12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.188