ITCMDBv1
IngredientID 34364

Taccalonolide l

C36H46O15

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34364
Core Entity Id
41392
Source Entity Count
1
Preferred Name
Taccalonolide l
Name En
Pubchem Id
101995300
Smiles Canonical
CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)OC(=O)CO)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C
Molecular Formula
C36H46O15
Molecular Weight
718.7490
Inchikey
PKCWGPIJGQKWGE-HVQRTESASA-N
Inchi
InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3
Isomeric Smiles
CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)OC(=O)CO)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C
Cas Id
Ob Score
Mol Logp
0.3850
Num H Donors
3
Num H Acceptors
15
Num Rotatable Bonds
5
Drug Likeness
0.1990
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Taccalinolide L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalinolide L
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taccalinolide l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taccalinolide l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taccalonolide L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taccalonolide l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
taccalonolide l
Role
preferred
Source
TCMBank
Preferred
Yes
Name
裂果薯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIE GUO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lobedfruit Tacca
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Taccalinolide L裂果薯LIE GUO SHULobedfruit Tacca

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045333HBIN045360
Npass
NPC108775NPC190801
Tcmid
2057825228
Pub Chem
1019953005321590
Tcmbank
TCMBANKIN000246TCMBANKIN039797TCMBANKIN060331
Etcm Ingredient
Taccalinolide LTaccalonolide L
Itcmdb Generated
ITX-INGREDIENT-33970F0BB005ITX-INGREDIENT-7B9F43DA2CC6ITX-INGREDIENT-FAEBFE0A054A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3/t12-,16-,17+,20+,21+,22-,23-,24+,26-,27+,28-,29-,30+,31+,33+,34-,35+,36-/m1/s1
Mol Wt
718.7490000000004
Smiles
CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)OC(=O)CO)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C[C@@]12([H])[C@@]([H])(O1)C([H])([H])[C@@]3([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(OC(=O)C([H])([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])([C@]4([H])[C@@]([H])([C@]5(C([H])([ H])[H])C(OC(=O)[C@@]5(C([H])([H])[H])O[H])=C([H])[C@@]4([H])C([H])([H])[H])[C@]6([H])OC(=O)C([H])([H])[H])[C@@]67[H])[C@@]7([H])[C@@]([H])(O[H])C3=O)[C@@]2([H])OC(C([H])([H])[H])=O
Mol Log P
0.3850000000000043
In Ch Ikey
PKCWGPIJGQKWGE-HVQRTESASA-NPKCWGPIJGQKWGE-UHFFFAOYSA-N
Tcm Name
裂果薯
Tcm Name2
LIE GUO SHU
Mol2 Path
/TCM_database/2003_3d_all/8027.mol2/TCM_database/2007_3d_all/20594.mol2
Reference
293
Num Hdonors
3
Tcm Name En
Lobedfruit Tacca
Drug Likeness
0.199
Num Hacceptors
15
Isomeric Smiles
CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)OC(=O)CO)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)CC[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)OC(=O)CO)[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)OC(=O)CO)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C
Molecular Weight
718.280
Molecular Weight
718.7 g/mol
Molecular Formula
C36H46O15
Molecular Formula
C36H46O15
Molecular Formula
C36H46O15
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.0260.870
Quantitative Estimate Of Drug Likeness（Qed）
0.199