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
- 34706
- Core Entity Id
- 41767
- Source Entity Count
- 1
- Preferred Name
- Taxuspinanane k
- Name En
- Pubchem Id
- 10814443
- Smiles Canonical
- C1(=C(C([H])([H])[H])C(=O)C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]( [H])(OC(C([H])([H])[H])=O)[C@]1([H])OC(=O)C([H])([H])[H]
- Molecular Formula
- C26H36O8
- Molecular Weight
- 476.5660
- Inchikey
- NRJCBPQELYLDFN-VCTMJJASSA-N
- Inchi
- InChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0602
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taxuspinanane K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taxuspinanane K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxuspinanane k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxuspinanane k
Role
preferred
Source
HERB_v2
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
CHEMBL430628
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL430628
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫杉ZI SHANJapanese YewCHEMBL430628
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045744
Npass
NPC111952
Tcmid
20832
Pub Chem
10814443
Tcmbank
TCMBANKIN039784
Etcm Ingredient
Taxuspinanane K
Itcmdb Generated
ITX-INGREDIENT-7C4273CD48B0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1
Mol Wt
476.5660000000003
Smiles
C1(=C(C([H])([H])[H])C(=O)C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@](
[H])(OC(C([H])([H])[H])=O)[C@]1([H])OC(=O)C([H])([H])[H]
Mol Log P
3.060200000000002
In Ch Ikey
NRJCBPQELYLDFN-VCTMJJASSA-N
Tcm Name
紫杉
Tcm Name2
ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/8186.mol2
Reference
662
Num Hdonors
1
Tcm Name En
Japanese Yew
Drug Likeness
0.375
Num Hacceptors
8
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1=O)C(=C)C(CC3OC(=O)C)O)C)OC(=O)C)OC(=O)C
Herb Alias Names
CHEMBL430628
Molecular Weight
476.240
Molecular Weight
476.6 g/mol
Molecular Formula
C26H36O8
Molecular Formula
C26H36O8
Molecular Formula
C26H36O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.752
Quantitative Estimate Of Drug Likeness（Qed）
0.375