Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9501
- Core Entity Id
- 13728
- Source Entity Count
- 1
- Preferred Name
- Achilleol c
- Name En
- Pubchem Id
- 6476390
- Smiles Canonical
- CC1=CCC(C(C1CCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)(C)C)O
- Molecular Formula
- C30H50O
- Molecular Weight
- 426.7290
- Inchikey
- CIDHBCQEXDUWEB-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/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1
- Isomeric Smiles
- CC1=CC[C@@H](C([C@@H]1CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)(C)C)O
- 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 C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Achilleol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Achilleol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
achilleol c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
220359-76-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
220359-76-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C19835
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19835
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62452
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:62452
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463552
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463552
Role
alias
Source
HERB_v2
Preferred
No
Name
Camelliol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camelliol C
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201108075
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201108075
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22352562
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22352562
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol220359-76-2C19835CHEBI:62452CHEMBL463552Camelliol CDTXSID201108075SCHEMBL22352562
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014509
Npass
NPC290367
Tcmid
537
Pub Chem
6476390
Tcmbank
TCMBANKIN044042
Etcm Ingredient
Achilleol C
Itcmdb Generated
ITX-INGREDIENT-79911CC83CF1
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/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1
Mol Wt
426.7290000000002
Smiles
CC1=CCC(C(C1CCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)(C)C)O
Mol Log P
9.2656
In Ch Ikey
CIDHBCQEXDUWEB-HJSIMFEZSA-N
Mol2 Path
/TCM_database/2007_3d_all/00537.mol2
Reference
4606, 5491
Num Hdonors
1
Drug Likeness
0.243
Num Hacceptors
1
Isomeric Smiles
CC1=CC[C@@H](C([C@@H]1CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)(C)C)O
Canonical Smiles
CC1=CCC(C(C1CCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)(C)C)O
Herb Alias Names
Camelliol CCHEBI:62452(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-olCHEMBL463552SCHEMBL22352562DTXSID201108075220359-76-2C19835
Molecular Weight
426.390
Molecular Weight
426.7 g/mol
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.386
Quantitative Estimate Of Drug Likeness（Qed）
0.243