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
- 23274
- Core Entity Id
- 29054
- Source Entity Count
- 1
- Preferred Name
- Jiufengtine
- Name En
- Pubchem Id
- 101190668
- Smiles Canonical
- COC1CCC2(CNC3C14C2C(C3(C5(CC(C6CC4C5C6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N
- Molecular Formula
- C30H42N2O8
- Molecular Weight
- 558.6720
- Inchikey
- FQLGRUIOHPVKHY-BCJKSFPNSA-N
- Inchi
- InChI=1S/C30H42N2O8/c1-36-19-12-28(34)21-17(11-16(19)22(21)38-3)29-20(37-2)9-10-27(14-40-25(33)15-7-5-6-8-18(15)31)13-32-26(29)30(28,35)24(39-4)23(27)29/h5-8,16-17,19-24,26,32,34-35H,9-14,31H2,1-4H3/t16-,17-,19+,20+,21-,22+,23-,24+,26+,27+,28-,29+,30-/m1/s1
- Isomeric Smiles
- CO[C@H]1CC[C@]2(CN[C@H]3[C@]14[C@@H]2[C@@H]([C@@]3([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N
- Cas Id
- Ob Score
- Mol Logp
- 0.9856
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jiufengtine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jiufengtine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jiufengtine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
jiufengtine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031555
Tcmid
11885
Pub Chem
101190668
Tcmbank
TCMBANKIN049732
Etcm Ingredient
Jiufengtine
Itcmdb Generated
ITX-INGREDIENT-F8050EFCDD6B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42N2O8/c1-36-19-12-28(34)21-17(11-16(19)22(21)38-3)29-20(37-2)9-10-27(14-40-25(33)15-7-5-6-8-18(15)31)13-32-26(29)30(28,35)24(39-4)23(27)29/h5-8,16-17,19-24,26,32,34-35H,9-14,31H2,1-4H3/t16-,17-,19+,20+,21-,22+,23-,24+,26+,27+,28-,29+,30-/m1/s1
Mol Wt
558.6720000000003
Smiles
COC1CCC2(CNC3C14C2C(C3(C5(CC(C6CC4C5C6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N
Mol Log P
0.9856000000000023
In Ch Ikey
FQLGRUIOHPVKHY-BCJKSFPNSA-N
Mol2 Path
/TCM_database/2007_3d_all/11888.mol2
Reference
4227
Num Hdonors
4
Drug Likeness
0.283
Num Hacceptors
10
Isomeric Smiles
CO[C@H]1CC[C@]2(CN[C@H]3[C@]14[C@@H]2[C@@H]([C@@]3([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N
Canonical Smiles
COC1CCC2(CNC3C14C2C(C3(C5(CC(C6CC4C5C6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N
Molecular Weight
558.290
Molecular Weight
558.7 g/mol
Molecular Formula
C30H42N2O8
Molecular Formula
C30H42N2O8
Molecular Formula
C30H42N2O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.062
Quantitative Estimate Of Drug Likeness（Qed）
0.283