Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34392
- Core Entity Id
- 41425
- Source Entity Count
- 1
- Preferred Name
- Taccalonolide k
- Name En
- Pubchem Id
- 102066114
- Smiles Canonical
- CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(C5=O)O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
- Molecular Formula
- C34H44O14
- Molecular Weight
- 676.7120
- Inchikey
- GOILZVXLRRKTKY-MTKWRCJHSA-N
- Inchi
- InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-21,23-28,39-40,42-43H,10H2,1-8H3/t11-,15+,17+,18+,19-,20-,21?,23-,24+,25+,26+,27+,28+,30-,31+,32+,33+,34+/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C2[C@@](C3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@]6([C@H]([C@@H]7[C@@H](O7)C[C@@]6([C@H](C5=O)O)O)OC(=O)C)C)C)([C@@](C(=O)O2)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.0433
- Num H Donors
- 4
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taccalonolide K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taccalonolide k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taccalonolide k
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045359
Tcmid
20577
Pub Chem
102066114
Tcmbank
TCMBANKIN003760
Etcm Ingredient
Taccalonolide K
Itcmdb Generated
ITX-INGREDIENT-8399482E48F7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-21,23-28,39-40,42-43H,10H2,1-8H3/t11-,15+,17+,18+,19-,20-,21?,23-,24+,25+,26+,27+,28+,30-,31+,32+,33+,34+/m1/s1
Mol Wt
676.7120000000002
Smiles
CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(C5=O)O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
Mol Log P
-0.04329999999999784
In Ch Ikey
GOILZVXLRRKTKY-MTKWRCJHSA-N
Num Hdonors
4
Drug Likeness
0.175
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1C=C2[C@@](C3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@]6([C@H]([C@@H]7[C@@H](O7)C[C@@]6([C@H](C5=O)O)O)OC(=O)C)C)C)([C@@](C(=O)O2)(C)O)C
Canonical Smiles
CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(C5=O)O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
Molecular Weight
676.270
Molecular Weight
676.7 g/mol
Molecular Formula
C34H44O14
Molecular Formula
C34H44O14
Molecular Formula
C34H44O14
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.794
Quantitative Estimate Of Drug Likeness（Qed）
0.175