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
- 34387
- Core Entity Id
- 41417
- Source Entity Count
- 1
- Preferred Name
- Taccalonolide h
- Name En
- Pubchem Id
- 102066113
- Smiles Canonical
- CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5=C(C(=O)C6(CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)O)C)(C(C(=O)O2)(C)O)C
- Molecular Formula
- C36H44O15
- Molecular Weight
- 716.7330
- Inchikey
- JKFWFVMCIJYFNR-ZIUWVAKCSA-N
- Inchi
- InChI=1S/C36H44O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)46-13(2)37)19-22(27(47-14(3)38)29(32)48-15(4)39)34(8)30(49-16(5)40)25-17(50-25)11-36(34,45)28(42)24(19)41/h10,12,17,20-23,25-27,29-30,41,44-45H,11H2,1-9H3/t12-,17+,20+,21-,22-,23?,25+,26-,27+,29+,30+,32-,33+,34+,35+,36+/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C2[C@@](C3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)C5=C(C(=O)[C@]6(C[C@H]7[C@H](O7)[C@@H]([C@@]6([C@H]5[C@@H]([C@@H]4OC(=O)C)OC(=O)C)C)OC(=O)C)O)O)C)([C@@](C(=O)O2)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3625
- Num H Donors
- 3
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taccalonolide H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taccalonolide h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taccalonolide h
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045354
Tcmid
20574
Pub Chem
102066113
Tcmbank
TCMBANKIN020485
Etcm Ingredient
Taccalonolide H
Itcmdb Generated
ITX-INGREDIENT-8599AC6F52E3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H44O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)46-13(2)37)19-22(27(47-14(3)38)29(32)48-15(4)39)34(8)30(49-16(5)40)25-17(50-25)11-36(34,45)28(42)24(19)41/h10,12,17,20-23,25-27,29-30,41,44-45H,11H2,1-9H3/t12-,17+,20+,21-,22-,23?,25+,26-,27+,29+,30+,32-,33+,34+,35+,36+/m1/s1
Mol Wt
716.7330000000003
Smiles
CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5=C(C(=O)C6(CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)O)C)(C(C(=O)O2)(C)O)C
Mol Log P
1.362500000000002
In Ch Ikey
JKFWFVMCIJYFNR-ZIUWVAKCSA-N
Num Hdonors
3
Drug Likeness
0.212
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1C=C2[C@@](C3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)C5=C(C(=O)[C@]6(C[C@H]7[C@H](O7)[C@@H]([C@@]6([C@H]5[C@@H]([C@@H]4OC(=O)C)OC(=O)C)C)OC(=O)C)O)O)C)([C@@](C(=O)O2)(C)O)C
Canonical Smiles
CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5=C(C(=O)C6(CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)O)C)(C(C(=O)O2)(C)O)C
Molecular Weight
716.270
Molecular Weight
716.7 g/mol
Molecular Formula
C36H44O15
Molecular Formula
C36H44O15
Molecular Formula
C36H44O15
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.845
Quantitative Estimate Of Drug Likeness（Qed）
0.177