Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11777
- Core Entity Id
- 16260
- Source Entity Count
- 1
- Preferred Name
- Athamantin
- Name En
- Pubchem Id
- 442051
- Smiles Canonical
- CC(C)CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C
- Molecular Formula
- C24H30O7
- Molecular Weight
- 430.4970
- Inchikey
- KPLBOWKEQXYXSD-PKTZIBPZSA-N
- Inchi
- InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1
- Isomeric Smiles
- CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5523
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Athamantin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Athamantin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
athamantin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8S-cis)-8,9-Dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S-cis)-8,9-Dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1892-56-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1892-56-4
Role
alias
Source
HERB_v2
Preferred
No
Name
ATHAMANTIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATHAMANTIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthamantin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthamantin
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3-methyl-, 8,9-dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3-methyl-, 8,9-dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C09123
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09123
Role
alias
Source
HERB_v2
Preferred
No
Name
N64VN7M7WB
Role
alias
Source
itcmdb_public
Preferred
No
Name
N64VN7M7WB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N64VN7M7WB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N64VN7M7WB
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(8S,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8S,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
林白芷;齿阿米;前胡属;黎巴嫩邪蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIN BAI ZHI; CHI A MI; Peucedanum sp; LI BA NEN XIE HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Moon-carrot; Tooth Ammi; Wild Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8S-cis)-8,9-Dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl 3-methylbutanoate1892-56-4ATHAMANTIN [MI]AnthamantinButanoic acid, 3-methyl-, 8,9-dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-cis)-C09123N64VN7M7WBUNII-N64VN7M7WB[(8S,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate林白芷;齿阿米;前胡属;黎巴嫩邪蒿LIN BAI ZHI; CHI A MI; Peucedanum sp; LI BA NEN XIE HAOMoon-carrot; Tooth Ammi; Wild Angelica
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017276
Npass
NPC313171
Tcmid
1960
Pub Chem
442051
Tcmbank
TCMBANKIN013816TCMBANKIN055183
Itcmdb Generated
ITX-INGREDIENT-2EB1815EBFA6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1
Mol Wt
430.4970000000002
Smiles
CC(C)CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C
Mol Log P
4.552300000000004
In Ch Ikey
KPLBOWKEQXYXSD-PKTZIBPZSA-N
Tcm Name
林白芷;齿阿米;前胡属;黎巴嫩邪蒿
Tcm Name2
LIN BAI ZHI; CHI A MI; Peucedanum sp; LI BA NEN XIE HAO
Mol2 Path
/TCM_database/2003_3d_all/721.mol2
Reference
658
Num Hdonors
0
Tcm Name En
Moon-carrot; Tooth Ammi; Wild Angelica
Drug Likeness
0.47
Num Hacceptors
7
Isomeric Smiles
CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C
Canonical Smiles
CC(C)CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C
Herb Alias Names
1892-56-4UNII-N64VN7M7WBN64VN7M7WB[(8S,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate(8S-cis)-8,9-Dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl 3-methylbutanoateButanoic acid, 3-methyl-, 8,9-dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-cis)-AnthamantinC09123ATHAMANTIN [MI]
Molecular Weight
430.5 g/mol
Molecular Formula
C24H30O7
Molecular Formula
C24H30O7
Num Rotatable Bonds
7