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
- 34683
- Core Entity Id
- 41742
- Source Entity Count
- 1
- Preferred Name
- Taxumairol i
- Name En
- Pubchem Id
- 101168103
- Smiles Canonical
- CC1=C(CC2(C1C(C(C3(C(CC(C4(C3C2OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C)C(=C)C)OC(=O)C
- Molecular Formula
- C28H38O11
- Molecular Weight
- 550.6010
- Inchikey
- LLQXDBGEEGYMDI-NVJWXAGBSA-N
- Inchi
- InChI=1S/C28H38O11/c1-12(2)27-10-18(36-14(4)29)13(3)21(27)22(38-16(6)31)24(39-17(7)32)26(8)20(37-15(5)30)9-19(33)28(34)11-35-25(27)23(26)28/h19-25,33-34H,1,9-11H2,2-8H3/t19-,20-,21?,22+,23-,24-,25-,26+,27+,28-/m0/s1
- Isomeric Smiles
- CC1=C(C[C@]2(C1[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]2OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C)C(=C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7316
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taxumairol I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taxumairol I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxumairol i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxumairol i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
美丽红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI LI HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maire Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
美丽红豆杉MEI LI HONG DOU SHANMaire Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045723
Tcmid
20813
Pub Chem
101168103
Tcmbank
TCMBANKIN046384
Etcm Ingredient
Taxumairol I
Itcmdb Generated
ITX-INGREDIENT-76E10423F368
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O11/c1-12(2)27-10-18(36-14(4)29)13(3)21(27)22(38-16(6)31)24(39-17(7)32)26(8)20(37-15(5)30)9-19(33)28(34)11-35-25(27)23(26)28/h19-25,33-34H,1,9-11H2,2-8H3/t19-,20-,21?,22+,23-,24-,25-,26+,27+,28-/m0/s1
Mol Wt
550.6010000000003
Mol Log P
1.7316
In Ch Ikey
LLQXDBGEEGYMDI-NVJWXAGBSA-N
Tcm Name
美丽红豆杉
Tcm Name2
MEI LI HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/20829.mol2
Reference
4199
Num Hdonors
2
Tcm Name En
Maire Yew
Drug Likeness
0.292
Num Hacceptors
11
Isomeric Smiles
CC1=C(C[C@]2(C1[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]2OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C)C(=C)C)OC(=O)C
Canonical Smiles
CC1=C(CC2(C1C(C(C3(C(CC(C4(C3C2OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C)C(=C)C)OC(=O)C
Molecular Weight
550.240
Molecular Weight
550.6 g/mol
Molecular Formula
C28H38O11
Molecular Formula
C28H38O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.504
Quantitative Estimate Of Drug Likeness（Qed）
0.292