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
- 34391
- Core Entity Id
- 41424
- Source Entity Count
- 1
- Preferred Name
- Taccalonolide j
- Name En
- Pubchem Id
- 102066519
- 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)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
- Molecular Formula
- C36H46O14
- Molecular Weight
- 702.7500
- Inchikey
- HKSRTGSAOLNZLX-IJEOSYNBSA-N
- Inchi
- InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(26(24)42)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(27(25(20)41)45-13(2)37)11-18-28(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24?,26-,27-,28+,29+,30+,31+,33+,34-,35+,36+/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)OC(=O)C)C)C)([C@@](C(=O)O2)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4126
- Num H Donors
- 2
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taccalonolide J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taccalonolide j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taccalonolide j
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045358
Tcmid
20576
Pub Chem
102066519
Tcmbank
TCMBANKIN017040
Etcm Ingredient
Taccalonolide J
Itcmdb Generated
ITX-INGREDIENT-9ED9F1B1006A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(26(24)42)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(27(25(20)41)45-13(2)37)11-18-28(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24?,26-,27-,28+,29+,30+,31+,33+,34-,35+,36+/m1/s1
Mol Wt
702.7500000000002
Smiles
CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(C5=O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
Mol Log P
1.412600000000001
In Ch Ikey
HKSRTGSAOLNZLX-IJEOSYNBSA-N
Num Hdonors
2
Drug Likeness
0.242
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[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)[C@H](C5=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(CC7C(C6OC(=O)C)O7)C(C5=O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
Molecular Weight
702.290
Molecular Weight
702.7 g/mol
Molecular Formula
C36H46O14
Molecular Formula
C36H46O14
Molecular Formula
C36H46O14
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.853
Quantitative Estimate Of Drug Likeness（Qed）
0.242