Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34659
- Core Entity Id
- 41716
- Source Entity Count
- 1
- Preferred Name
- Taxinine m
- Name En
- Pubchem Id
- 24791042
- Smiles Canonical
- CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O
- Molecular Formula
- C35H42O14
- Molecular Weight
- 686.7070
- Inchikey
- YGDMNNDIKAOMNZ-PNRWOKLASA-N
- Inchi
- InChI=1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23-,24-,26-,27?,28+,29-,30-,32+,33-,34-,35-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H](C(=C)C2[C@]1([C@H]([C@@H]([C@@]3([C@@]4(CO[C@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6225
- Num H Donors
- 2
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taxinine M
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taxinine M
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxinine m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxinine m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
短叶红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUAN YE HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pacific Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
HMS2269H14
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2269H14
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001097720
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001097720
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000578109
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000578109
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
短叶红豆杉DUAN YE HONG DOU SHANPacific YewHMS2269H14MLS001097720SMR000578109
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045697
Npass
NPC36041
Tcmid
20787
Pub Chem
24791042
Tcmbank
TCMBANKIN038669
Etcm Ingredient
Taxinine M
Itcmdb Generated
ITX-INGREDIENT-123EB8C9EEDF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23-,24-,26-,27?,28+,29-,30-,32+,33-,34-,35-/m0/s1
Mol Wt
686.7070000000003
Mol Log P
1.622500000000001
In Ch Ikey
YGDMNNDIKAOMNZ-PNRWOKLASA-N
Tcm Name
短叶红豆杉
Tcm Name2
DUAN YE HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/20803.mol2
Reference
662, 1775, 4666, 4800
Num Hdonors
2
Tcm Name En
Pacific Yew
Drug Likeness
0.238
Num Hacceptors
14
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H](C(=C)C2[C@]1([C@H]([C@@H]([C@@]3([C@@]4(CO[C@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O
Canonical Smiles
CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O
Herb Alias Names
MLS001097720HMS2269H14SMR000578109
Molecular Weight
686.260
Molecular Formula
C35H42O14
Molecular Formula
C35H42O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.238