ITCMDBv1
IngredientID 9500

Achilleol a

C30H50O

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9500
Core Entity Id
13727
Source Entity Count
1
Preferred Name
Achilleol a
Name En
Pubchem Id
5471312
Smiles Canonical
CC(=CCCC(=CCCC(=CCCC=C(C)CCC1C(=C)CCC(C1(C)C)O)C)C)C
Molecular Formula
C30H50O
Molecular Weight
426.7290
Inchikey
ANKPMKKGZZQDIC-HJSIMFEZSA-N
Inchi
InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)/C)/C)C
Cas Id
Ob Score
Mol Logp
9.2656
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
12
Drug Likeness
0.2430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Achilleol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Achilleol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Achilleol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
美丽藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI LI TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Beautiful Garcinia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Achilleol a
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Achilleol a
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R)-2,2-Dimethyl-4-methylene-3-((3E,7E,11E)-3,8,12,16-tetramethyl-heptadeca-3,7,11,15-tetraenyl)-cyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R)-2,2-Dimethyl-4-methylene-3-((3E,7E,11E)-3,8,12,16-tetramethyl-heptadeca-3,7,11,15-tetraenyl)-cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R)-2,2-dimethyl-4-methylidene-3-((3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl)cyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R)-2,2-dimethyl-4-methylidene-3-((3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl)cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
125287-06-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
125287-06-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:189410
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:189410
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1977780
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1977780
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC710351
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC710351
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

美丽藤黄MEI LI TENG HUANGBeautiful Garcinia*(-)-Achilleol a(1S,3R)-2,2-Dimethyl-4-methylene-3-((3E,7E,11E)-3,8,12,16-tetramethyl-heptadeca-3,7,11,15-tetraenyl)-cyclohexanol(1S,3R)-2,2-dimethyl-4-methylidene-3-((3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl)cyclohexanol125287-06-1CHEBI:189410CHEMBL1977780NSC710351

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014508
Npass
NPC225415
Tcmid
536
Pub Chem
5471312
Tcmbank
TCMBANKIN047303

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1
Mol Wt
426.7290000000003
Mol Log P
9.2656
In Ch Ikey
ANKPMKKGZZQDIC-HJSIMFEZSA-N
Tcm Name
美丽藤黄
Tcm Name2
MEI LI TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/00536.mol2
Reference
5491
Num Hdonors
1
Tcm Name En
Beautiful Garcinia*
Drug Likeness
0.243
Num Hacceptors
1
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)/C)/C)C
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC=C(C)CCC1C(=C)CCC(C1(C)C)O)C)C)C
Herb Alias Names
125287-06-1CHEBI:189410(1S,3R)-2,2-Dimethyl-4-methylene-3-((3E,7E,11E)-3,8,12,16-tetramethyl-heptadeca-3,7,11,15-tetraenyl)-cyclohexanol(1S,3R)-2,2-dimethyl-4-methylidene-3-((3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl)cyclohexanol(1S,3R)-2,2-dimethyl-4-methylidene-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohexanol(-)-Achilleol aNSC710351CHEMBL1977780NSC-710351
Molecular Weight
426.7 g/mol
Molecular Formula
C30H50O
Num Rotatable Bonds
12