ITCMDBv1
IngredientID 2810

(2s,4as,5r,6r,8as)-5-[(3e,7e,11e)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyldecalin-2,6-diol

C30H52O3

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

Scalar fields from the final ingredient record.

Ingredient Id
2810
Core Entity Id
6312
Source Entity Count
1
Preferred Name
(2s,4as,5r,6r,8as)-5-[(3e,7e,11e)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyldecalin-2,6-diol
Name En
Pubchem Id
9912114
Smiles Canonical
CC(=CCCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C)CCC=C(C)CCC=C(C)CO
Molecular Formula
C30H52O3
Molecular Weight
460.7430
Inchikey
KKOJENOIJUTRDK-CEPLBIGUSA-N
Inchi
InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26-,27+,29+,30-/m1/s1
Isomeric Smiles
C/C(=C\CC[C@@H]1[C@]2(CC[C@@H](C([C@H]2CC[C@@]1(C)O)(C)C)O)C)/CC/C=C(\C)/CC/C=C(\C)/CO
Cas Id
Ob Score
29.5835
Mol Logp
7.1226
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
10
Drug Likeness
0.3040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,4As,5R,6R,8As)-5-[(3E,7E,11E)-13-Hydroxy-4,8,12-Trimethyltrideca-3,7,11-Trienyl]-1,1,4A,6-Tetramethyldecalin-2,6-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,4As,5R,6R,8As)-5-[(3E,7E,11E)-13-Hydroxy-4,8,12-Trimethyltrideca-3,7,11-Trienyl]-1,1,4A,6-Tetramethyldecalin-2,6-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,4aS,5R,6R,8aS)-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyldecalin-2,6-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,4aS,5R,6R,8aS)-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyldecalin-2,6-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,4as,5r,6r,8as)-5-[(3e,7e,11e)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyldecalin-2,6-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,4as,5r,6r,8as)-5-[(3e,7e,11e)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyldecalin-2,6-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,2R,4aS,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyl-trideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,4aS,5R,6R,8aS)-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyl-trideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-decalin-2,6-diol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,4aS,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyl-trideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol(2S,4aS,5R,6R,8aS)-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyl-trideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-decalin-2,6-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006741
Tcmsp
MOL001025
Sym Map
SMIT03506
Pub Chem
9912114
Tcmbank
TCMBANKIN007542
Etcm Ingredient
(2S,4aS,5R,6R,8aS)-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyldecalin-2,6-diol
Itcmdb Generated
ITX-INGREDIENT-7D3558CD7E63

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26-,27+,29+,30-/m1/s1
Mol Wt
460.7430000000003
Mol Log P
7.122600000000011
Version
v1,v2
In Ch Ikey
KKOJENOIJUTRDK-CEPLBIGUSA-N
Ob Score
29.5835329.583530429.584
Suppress
0
Num Hdonors
3
Drug Likeness
0.304
Num Hacceptors
3
Isomeric Smiles
C/C(=C\CC[C@@H]1[C@]2(CC[C@@H](C([C@H]2CC[C@@]1(C)O)(C)C)O)C)/CC/C=C(\C)/CC/C=C(\C)/CO
Molecule Weight
460.82
Canonical Smiles
CC(=CCCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C)CCC=C(C)CCC=C(C)CO
Molecular Weight
460.390
Molecular Weight
460.82
Molecular Formula
C30H52O3
Molecular Formula
C30H52O3
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.849
Quantitative Estimate Of Drug Likeness（Qed）
0.304