Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9298
- Core Entity Id
- 13502
- Source Entity Count
- 1
- Preferred Name
- Absinthin
- Name En
- Pubchem Id
- 442138
- Smiles Canonical
- CC1C2CCC(C3C4C5C=C(C6(C4C(=C3C2OC1=O)C)C5C(CCC7C6OC(=O)C7C)(C)O)C)(C)O
- Molecular Formula
- C30H40O6
- Molecular Weight
- 496.6440
- Inchikey
- PZHWYURJZAPXAN-ILOFNVQHSA-N
- Inchi
- InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
- Cas Id
- 1362-42-1
- Ob Score
- Mol Logp
- 3.8024
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Absinthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Absinthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Absinthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
absinthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-absinthin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-absinthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1362-42-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1362-42-1
Role
alias
Source
HERB_v2
Preferred
No
Name
ABSINTHIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
ABSINTHIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Absinthiin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Absinthiin
Role
alias
Source
HERB_v2
Preferred
No
Name
Absynthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Absynthin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2366
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2366
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407315
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407315
Role
alias
Source
itcmdb_public
Preferred
No
Name
OE5992O64P
Role
alias
Source
HERB_v2
Preferred
No
Name
OE5992O64P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OE5992O64P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OE5992O64P
Role
alias
Source
itcmdb_public
Preferred
No
Name
absinthin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-absinthin1362-42-1ABSINTHIN [MI]AbsinthiinAbsynthinCHEBI:2366NSC 407315OE5992O64PUNII-OE5992O64P
Cross References
Trusted external identifiers retained for this final record.
Cas
1362-42-1
Herb
HBIN014272
Tcmid
37
Tcm Id
214447256
Pub Chem
442138
Tcmbank
TCMBANKIN030852
Etcm Ingredient
Absinthin
Itcmdb Generated
ITX-INGREDIENT-D0817F580762
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
Mol Wt
496.6440000000003
Cas Id
1362-42-1
Smiles
CC1C2CCC(C3C4C5C=C(C6(C4C(=C3C2OC1=O)C)C5C(CCC7C6OC(=O)C7C)(C)O)C)(C)O
Mol Log P
3.802400000000004
In Ch Ikey
PZHWYURJZAPXAN-ILOFNVQHSA-N
Num Hdonors
2
Drug Likeness
0.391
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
Canonical Smiles
CC1C2CCC(C3C4C5C=C(C6(C4C(=C3C2OC1=O)C)C5C(CCC7C6OC(=O)C7C)(C)O)C)(C)O
Herb Alias Names
1362-42-1AbsinthiinAbsynthin(+)-absinthinUNII-OE5992O64POE5992O64PABSINTHIN [MI]NSC 407315CHEBI:2366
Molecular Weight
496.280
Molecular Weight
496.64
Molecular Formula
C30H40O6
Molecular Formula
C30H40O6
Molecular Formula
C30H40O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.884
Quantitative Estimate Of Drug Likeness（Qed）
0.391