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
- 34393
- Core Entity Id
- 41426
- Source Entity Count
- 1
- Preferred Name
- Taccalonolide m
- Name En
- Pubchem Id
- 101995301
- Smiles Canonical
- CC1CC2C(C3C1C4(C(CC5C(C4C3=O)C(=O)C(C6(C5(C(C7C(C6)O7)OC(=O)C)C)O)O)OC(=O)C)C)(C(C(=O)O2)(C)O)C
- Molecular Formula
- C32H42O12
- Molecular Weight
- 618.6760
- Inchikey
- RJHLDNGQIHCVST-KXHQRIIOSA-N
- Inchi
- InChI=1S/C32H42O12/c1-11-8-17-30(6,31(7,39)27(38)44-17)21-19(11)28(4)16(41-12(2)33)9-14-18(20(28)23(21)36)22(35)25(37)32(40)10-15-24(43-15)26(29(14,32)5)42-13(3)34/h11,14-21,24-26,37,39-40H,8-10H2,1-7H3/t11-,14+,15+,16+,17?,18-,19+,20-,21+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4C3=O)C(=O)[C@@H]([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
- 0.4981
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taccalonolide M
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taccalonolide m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taccalonolide m
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL16273062
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16273062
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL16273062
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045361
Tcmid
20579
Pub Chem
101995301
Tcmbank
TCMBANKIN007138
Etcm Ingredient
Taccalonolide M
Itcmdb Generated
ITX-INGREDIENT-DCD96C971415
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H42O12/c1-11-8-17-30(6,31(7,39)27(38)44-17)21-19(11)28(4)16(41-12(2)33)9-14-18(20(28)23(21)36)22(35)25(37)32(40)10-15-24(43-15)26(29(14,32)5)42-13(3)34/h11,14-21,24-26,37,39-40H,8-10H2,1-7H3/t11-,14+,15+,16+,17?,18-,19+,20-,21+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1
Mol Wt
618.6760000000003
Smiles
CC1CC2C(C3C1C4(C(CC5C(C4C3=O)C(=O)C(C6(C5(C(C7C(C6)O7)OC(=O)C)C)O)O)OC(=O)C)C)(C(C(=O)O2)(C)O)C
Mol Log P
0.4981000000000017
In Ch Ikey
RJHLDNGQIHCVST-KXHQRIIOSA-N
Num Hdonors
3
Drug Likeness
0.221
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1CC2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4C3=O)C(=O)[C@@H]([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
CC1CC2C(C3C1C4(C(CC5C(C4C3=O)C(=O)C(C6(C5(C(C7C(C6)O7)OC(=O)C)C)O)O)OC(=O)C)C)(C(C(=O)O2)(C)O)C
Herb Alias Names
SCHEMBL16273062
Molecular Weight
618.270
Molecular Weight
618.7 g/mol
Molecular Formula
C32H42O12
Molecular Formula
C32H42O12
Molecular Formula
C32H42O12
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.768
Quantitative Estimate Of Drug Likeness（Qed）
0.169