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
- 34638
- Core Entity Id
- 41691
- Source Entity Count
- 1
- Preferred Name
- Taxezopidine k
- Name En
- Pubchem Id
- 5321694
- Smiles Canonical
- CC1=C(CC2C(C3C(=C)C(CC(C3(C(C(C1(C2(C)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)OC(=O)C
- Molecular Formula
- C37H46O12
- Molecular Weight
- 682.7630
- Inchikey
- KZNJMVNXYDZENT-SJYNCOLHSA-N
- Inchi
- InChI=1S/C37H46O12/c1-19-27(49-30(42)16-15-25-13-11-10-12-14-25)18-29(46-22(4)39)36(9)31(19)32(47-23(5)40)26-17-28(45-21(3)38)20(2)37(44,35(26,7)8)33(43)34(36)48-24(6)41/h10-16,26-27,29,31-34,43-44H,1,17-18H2,2-9H3/b16-15+/t26-,27-,29-,31-,32+,33-,34-,36+,37-/m0/s1
- Isomeric Smiles
- CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9779
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taxezopidine K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taxezopidine K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxezopidine k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taxezopidine k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Taxezopidin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
taxezopidin k
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
紫杉ZI SHANJapanese YewTaxezopidin K
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045665HBIN045671
Npass
NPC152006
Tcmid
2077331972
Pub Chem
5321694
Tcmbank
TCMBANKIN025865TCMBANKIN059755
Etcm Ingredient
Taxezopidine KTaxezopidin K
Itcmdb Generated
ITX-INGREDIENT-0CFEB4E932E6ITX-INGREDIENT-39DC2B04866DITX-INGREDIENT-BB56E7FACCB3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H46O12/c1-19-27(49-30(42)16-15-25-13-11-10-12-14-25)18-29(46-22(4)39)36(9)31(19)32(47-23(5)40)26-17-28(45-21(3)38)20(2)37(44,35(26,7)8)33(43)34(36)48-24(6)41/h10-16,26-27,29,31-34,43-44H,1,17-18H2,2-9H3/b16-15+/t26-,27-,29-,31-,32+,33-,34-,36+,37-/m0/s1
Mol Wt
682.7630000000003
Smiles
CC1=C(CC2C(C3C(=C)C(CC(C3(C(C(C1(C2(C)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)OC(=O)C
Mol Log P
3.977900000000003
In Ch Ikey
KZNJMVNXYDZENT-SJYNCOLHSA-N
Tcm Name
紫杉
Tcm Name2
ZI SHAN
Mol2 Path
/TCM_database/2007_3d_all/20789.mol2
Reference
662
Num Hdonors
2
Tcm Name En
Japanese Yew
Drug Likeness
0.184
Num Hacceptors
12
Isomeric Smiles
CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C(CC2C(C3C(=C)C(CC(C3(C(C(C1(C2(C)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)OC(=O)C
Molecular Weight
682.300
Molecular Weight
682.8 g/mol
Molecular Formula
C37H46O12
Molecular Formula
C37H46O12
Molecular Formula
C37H46O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.594
Quantitative Estimate Of Drug Likeness（Qed）
0.184