Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34386
- Core Entity Id
- 41416
- Source Entity Count
- 1
- Preferred Name
- Taccalonolide g
- Name En
- Pubchem Id
- 102066112
- Smiles Canonical
- CC1C=C2C(C3C1C4(C(C3)C5C(CC4OC(=O)C)C6(C(C7C(O7)CC6(C(=O)C5O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
- Molecular Formula
- C32H42O11
- Molecular Weight
- 602.6770
- Inchikey
- ZOGJINYVFZQGPT-AIEBODJCSA-N
- Inchi
- InChI=1S/C32H42O11/c1-12-8-20-29(5,31(7,38)27(37)43-20)17-9-15-21-16(10-19(40-13(2)33)28(15,4)22(12)17)30(6)26(41-14(3)34)24-18(42-24)11-32(30,39)25(36)23(21)35/h8,12,15-19,21-24,26,35,38-39H,9-11H2,1-7H3/t12-,15+,16+,17?,18+,19+,21+,22+,23+,24+,26+,28-,29-,30+,31+,32+/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C2[C@@](C3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4C3)[C@@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)O)OC(=O)C)C)([C@@](C(=O)O2)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4443
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taccalonolide G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taccalonolide g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taccalonolide g
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045353
Tcmid
20573
Pub Chem
102066112
Tcmbank
TCMBANKIN027290
Etcm Ingredient
Taccalonolide G
Itcmdb Generated
ITX-INGREDIENT-91B824FCF7E5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H42O11/c1-12-8-20-29(5,31(7,38)27(37)43-20)17-9-15-21-16(10-19(40-13(2)33)28(15,4)22(12)17)30(6)26(41-14(3)34)24-18(42-24)11-32(30,39)25(36)23(21)35/h8,12,15-19,21-24,26,35,38-39H,9-11H2,1-7H3/t12-,15+,16+,17?,18+,19+,21+,22+,23+,24+,26+,28-,29-,30+,31+,32+/m1/s1
Mol Wt
602.6770000000004
Smiles
CC1C=C2C(C3C1C4(C(C3)C5C(CC4OC(=O)C)C6(C(C7C(O7)CC6(C(=O)C5O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
Mol Log P
1.444300000000001
In Ch Ikey
ZOGJINYVFZQGPT-AIEBODJCSA-N
Num Hdonors
3
Drug Likeness
0.238
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1C=C2[C@@](C3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4C3)[C@@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)O)OC(=O)C)C)([C@@](C(=O)O2)(C)O)C
Canonical Smiles
CC1C=C2C(C3C1C4(C(C3)C5C(CC4OC(=O)C)C6(C(C7C(O7)CC6(C(=O)C5O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
Molecular Weight
602.270
Molecular Weight
602.7 g/mol
Molecular Formula
C32H42O11
Molecular Formula
C32H42O11
Molecular Formula
C32H42O11
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.794
Quantitative Estimate Of Drug Likeness（Qed）
0.238