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
- 6804
- Core Entity Id
- 10743
- Source Entity Count
- 1
- Preferred Name
- 5alpha-decinnamoyltaxagifine
- Name En
- Pubchem Id
- 132529426
- Smiles Canonical
- CC(=O)OC1CC(C(=C)C2C1C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O
- Molecular Formula
- C27H36O12
- Molecular Weight
- 552.5730
- Inchikey
- JFYCYHMLIDKLBN-YREKUHLYSA-N
- Inchi
- InChI=1S/C27H36O12/c1-11-17(32)9-18(36-12(2)28)21-20(11)22(37-13(3)29)16-8-19(33)26(7)27(34,25(16,6)10-35-26)24(39-15(5)31)23(21)38-14(4)30/h16-18,20-24,32,34H,1,8-10H2,2-7H3/t16?,17-,18+,20?,21?,22+,23+,24-,25+,26-,27+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@@H](C(=C)C2C1[C@H]([C@@H]([C@]3([C@@]4(CO[C@]3(C(=O)CC4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3953
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-alpha-Decinnamoyltaxagifine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha-Decinnamoyltaxagifine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5alpha-decinnamoyltaxagifine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5alpha-decinnamoyltaxagifine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5α-decinnamoyltaxagifine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-alpha-Decinnamoyltaxagifine红豆杉HONG DOU SHANChinese Yew5α-decinnamoyltaxagifine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011418
Tcmid
259564852
Pub Chem
132529426
Tcmbank
TCMBANKIN002449TCMBANKIN036765
Etcm Ingredient
5-alpha-Decinnamoyltaxagifine
Itcmdb Generated
ITX-INGREDIENT-3A044D9BBD0DITX-INGREDIENT-5D20185BA642
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O12/c1-11-17(32)9-18(36-12(2)28)21-20(11)22(37-13(3)29)16-8-19(33)26(7)27(34,25(16,6)10-35-26)24(39-15(5)31)23(21)38-14(4)30/h16-18,20-24,32,34H,1,8-10H2,2-7H3/t16?,17-,18+,20?,21?,22+,23+,24-,25+,26-,27+/m0/s1
Mol Wt
552.5730000000003
Smiles
CC(=O)OC1CC(C(=C)C2C1C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O
Mol Log P
0.3953000000000007
In Ch Ikey
JFYCYHMLIDKLBN-YREKUHLYSA-N
Tcm Name
红豆杉
Tcm Name2
HONG DOU SHAN
Reference
662
Num Hdonors
2
Tcm Name En
Chinese Yew
Drug Likeness
0.28
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H](C(=C)C2C1[C@H]([C@@H]([C@]3([C@@]4(CO[C@]3(C(=O)CC4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O
Canonical Smiles
CC(=O)OC1CC(C(=C)C2C1C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O
Molecular Weight
566.240
Molecular Weight
552.6 g/mol
Molecular Formula
C28H38O12
Molecular Formula
C27H36O12
Molecular Formula
C27H36O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.279