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
- 34388
- Core Entity Id
- 41421
- Source Entity Count
- 1
- Preferred Name
- Taccalonolide i
- Name En
- Pubchem Id
- 102066518
- Smiles Canonical
- CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(C5=O)O)C)C)(C(C(=O)O2)(C)O)C
- Molecular Formula
- C34H44O13
- Molecular Weight
- 660.7130
- Inchikey
- HLKOGABKYAJUAW-XSKLFUIZSA-N
- Inchi
- InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-23,25-29,38,40,42H,10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22?,23-,25-,26+,27+,28+,29+,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[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)[C@H](C5=O)O)C)C)([C@@](C(=O)O2)(C)O)C
- Cas Id
- 157458-67-8
- Ob Score
- Mol Logp
- 0.8418
- Num H Donors
- 3
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taccalonolide I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taccalonolide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taccalonolide i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
157458-67-8
Herb
HBIN045355
Tcmid
20575
Tcm Id
670
Pub Chem
102066518
Tcmbank
TCMBANKIN020230
Etcm Ingredient
Taccalonolide I
Itcmdb Generated
ITX-INGREDIENT-852198FC36E5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-23,25-29,38,40,42H,10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22?,23-,25-,26+,27+,28+,29+,31+,32-,33+,34+/m1/s1
Mol Wt
660.7130000000003
Cas Id
157458-67-8
Smiles
CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(C5=O)O)C)C)(C(C(=O)O2)(C)O)C
Mol Log P
0.841800000000001
In Ch Ikey
HLKOGABKYAJUAW-XSKLFUIZSA-N
Num Hdonors
3
Drug Likeness
0.219
Num Hacceptors
13
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[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)[C@H](C5=O)O)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(CC7C(C6OC(=O)C)O7)C(C5=O)O)C)C)(C(C(=O)O2)(C)O)C
Molecular Weight
660.280
Molecular Weight
660.71
Molecular Formula
C34H44O13
Molecular Formula
C34H44O13
Molecular Formula
C34H44O13
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.839
Quantitative Estimate Of Drug Likeness（Qed）
0.219