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
- 34385
- Core Entity Id
- 41415
- Source Entity Count
- 1
- Preferred Name
- Taccalonolide f
- Name En
- Pubchem Id
- 102404067
- Smiles Canonical
- CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)O)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C
- Molecular Formula
- C34H44O13
- Molecular Weight
- 660.7130
- Inchikey
- PAZFGPSXSBGOAZ-NBRHXFFCSA-N
- Inchi
- InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)21(27(22)43-12(2)35)18-20(25(40)28(32)44-13(3)36)31(5)15(23(38)24(18)39)10-16-26(46-16)29(31)45-14(4)37/h9,11,15-16,18-22,24-29,39-40,42H,10H2,1-8H3/t11-,15-,16+,18-,19+,20-,21-,22-,24-,25-,26+,27-,28+,29+,31+,32-,33+,34-/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C2[C@@]([C@@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@H]([C@@H]4OC(=O)C)O)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C
- Cas Id
- 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 F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taccalonolide f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taccalonolide f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045352
Tcmid
20572
Tcm Id
671
Pub Chem
102404067
Tcmbank
TCMBANKIN002196
Etcm Ingredient
Taccalonolide F
Itcmdb Generated
ITX-INGREDIENT-2C07B39A3136
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)21(27(22)43-12(2)35)18-20(25(40)28(32)44-13(3)36)31(5)15(23(38)24(18)39)10-16-26(46-16)29(31)45-14(4)37/h9,11,15-16,18-22,24-29,39-40,42H,10H2,1-8H3/t11-,15-,16+,18-,19+,20-,21-,22-,24-,25-,26+,27-,28+,29+,31+,32-,33+,34-/m1/s1
Mol Wt
660.7130000000003
Smiles
CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)O)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C
Mol Log P
0.8418000000000019
In Ch Ikey
PAZFGPSXSBGOAZ-NBRHXFFCSA-N
Num Hdonors
3
Drug Likeness
0.219
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1C=C2[C@@]([C@@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@H]([C@@H]4OC(=O)C)O)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C
Canonical Smiles
CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)O)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C
Molecular Weight
660.280
Molecular Weight
660.7 g/mol
Molecular Formula
C34H44O13
Molecular Formula
C34H44O13
Molecular Formula
C34H44O13
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.820
Quantitative Estimate Of Drug Likeness（Qed）
0.219