ITCMDBv1
IngredientID 35379

Torilin

C22H32O5

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35379
Core Entity Id
42513
Source Entity Count
1
Preferred Name
Torilin
Name En
Pubchem Id
6450226
Smiles Canonical
CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C
Molecular Formula
C22H32O5
Molecular Weight
376.4930
Inchikey
IQWVFAXBJQKUDH-TXCQZRSTSA-N
Inchi
InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@H]2CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)C
Cas Id
Ob Score
Mol Logp
4.1577
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.5440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Torilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Torilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Torilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Torilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
torilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1.BETA.-GUAI-4-EN-3-ONE, 8.BETA.,11-DIHYDROXY-, 11-ACETATE 2-METHYLCROTONATE, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1.BETA.-GUAI-4-EN-3-ONE, 8.BETA.,11-DIHYDROXY-, 11-ACETATE 2-METHYLCROTONATE, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13018-10-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
13018-10-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 5-(1-(acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl ester, (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 5-(1-(acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl ester, (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(1-(Acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl 2-methyl-2-butenoate (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(1-(Acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl 2-methyl-2-butenoate (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,11-dihydroxy-8-angeloyl-11-acetyl-4-guaien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,11-dihydroxy-8-angeloyl-11-acetyl-4-guaien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NT11R
Role
alias
Source
TCMBank
Preferred
No
Name
R81X95X49L
Role
alias
Source
itcmdb_public
Preferred
No
Name
R81X95X49L
Role
alias
Source
HERB_v2
Preferred
No
Name
TORILIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
TORILIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-R81X95X49L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-R81X95X49L
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S,6R,7S)-7-(2-acetyloxypropan-2-yl)-1,4-dimethyl-2-oxo-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1.BETA.-GUAI-4-EN-3-ONE, 8.BETA.,11-DIHYDROXY-, 11-ACETATE 2-METHYLCROTONATE, (Z)-13018-10-52-Butenoic acid, 2-methyl-, 5-(1-(acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl ester, (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-5-(1-(Acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl 2-methyl-2-butenoate (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-8,11-dihydroxy-8-angeloyl-11-acetyl-4-guaien-3-oneAC1NT11RR81X95X49LTORILIN [MI]UNII-R81X95X49L[(4S,6R,7S)-7-(2-acetyloxypropan-2-yl)-1,4-dimethyl-2-oxo-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046568
Tcmid
21440
Sym Map
SMIT17960
Pub Chem
6450226
Tcmbank
TCMBANKIN014688
Etcm Ingredient
Torilin
Itcmdb Generated
ITX-INGREDIENT-D88E6661493E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1
Mol Wt
376.4930000000002
Smiles
CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C
Mol Log P
4.157700000000004
Version
v1,v2
In Ch Ikey
IQWVFAXBJQKUDH-TXCQZRSTSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.544
Num Hacceptors
5
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@H]2CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)C
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C
Herb Alias Names
13018-10-5[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoateUNII-R81X95X49LR81X95X49LTORILIN [MI]2-Butenoic acid, 2-methyl-, 5-(1-(acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl ester, (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-5-(1-(Acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl 2-methyl-2-butenoate (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-8,11-dihydroxy-8-angeloyl-11-acetyl-4-guaien-3-one1.BETA.-GUAI-4-EN-3-ONE, 8.BETA.,11-DIHYDROXY-, 11-ACETATE 2-METHYLCROTONATE, (Z)-
Molecular Weight
376.220
Molecular Weight
376.5 g/mol
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.062
Quantitative Estimate Of Drug Likeness（Qed）
0.419