ITCMDBv1
IngredientID 10682

Anabsinthin

C30H40O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10682
Core Entity Id
15035
Source Entity Count
1
Preferred Name
Anabsinthin
Name En
Pubchem Id
44558930
Smiles Canonical
CC1C2CCC(C3C4C5CC6(C7(C4C(=C3C2OC1=O)C)C5C(O6)(CCC8C7OC(=O)C8C)C)C)(C)O
Molecular Formula
C30H40O6
Molecular Weight
496.6440
Inchikey
XDKZYFZYOVAAKJ-VXVJPEHISA-N
Inchi
InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,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@]6([C@@]7([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](O6)(CC[C@@H]8[C@@H]7OC(=O)[C@H]8C)C)C)(C)O
Cas Id
Ob Score
Mol Logp
4.0428
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.4030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Anabsinthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anabsinthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anabsinthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Anabsinthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Anabsinthin
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6903-12-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6903-12-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7HI090W6CT
Role
alias
Source
itcmdb_public
Preferred
No
Name
7HI090W6CT
Role
alias
Source
HERB_v2
Preferred
No
Name
Anabsinthin [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anabsinthin [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Anabsinthin anhydrous form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anabsinthin anhydrous form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Dicyclohepta(1,2-b:1',2'-b')difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6-hydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S,6aR,6bS,7R,7aR,8S,10aS,11S,13aS,13bS,13cr,14bS,15S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dicyclohepta(1,2-b:1',2'-b')difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6-hydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S,6aR,6bS,7R,7aR,8S,10aS,11S,13aS,13bS,13cr,14bS,15S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7HI090W6CT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7HI090W6CT
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Anabsinthin(1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione6903-12-47HI090W6CTAnabsinthin [MI]Anabsinthin anhydrous form [MI]Dicyclohepta(1,2-b:1',2'-b')difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6-hydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S,6aR,6bS,7R,7aR,8S,10aS,11S,13aS,13bS,13cr,14bS,15S)-UNII-7HI090W6CT

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015962
Npass
NPC48305
Tcmid
1127
Pub Chem
44558930
Tcmbank
TCMBANKIN049760

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1
Mol Wt
496.6440000000003
Smiles
CC1C2CCC(C3C4C5CC6(C7(C4C(=C3C2OC1=O)C)C5C(O6)(CCC8C7OC(=O)C8C)C)C)(C)O
Mol Log P
4.042800000000004
In Ch Ikey
XDKZYFZYOVAAKJ-VXVJPEHISA-N
Mol2 Path
/TCM_database/2007_3d_all/01127.mol2
Reference
2302
Num Hdonors
1
Drug Likeness
0.403
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C[C@]6([C@@]7([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](O6)(CC[C@@H]8[C@@H]7OC(=O)[C@H]8C)C)C)(C)O
Canonical Smiles
CC1C2CCC(C3C4C5CC6(C7(C4C(=C3C2OC1=O)C)C5C(O6)(CCC8C7OC(=O)C8C)C)C)(C)O
Herb Alias Names
(+)-AnabsinthinAnabsinthin [MI]7HI090W6CTAnabsinthin anhydrous form [MI]UNII-7HI090W6CT6903-12-4Dicyclohepta(1,2-b:1',2'-b')difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6-hydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S,6aR,6bS,7R,7aR,8S,10aS,11S,13aS,13bS,13cr,14bS,15S)-(1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione(1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo(13.11.1.01,17.02,14.04,13.05,9.019,27.022,26)heptacos-3-ene-7,24-dione
Molecular Weight
496.6 g/mol
Molecular Formula
C30H40O6
Molecular Formula
C30H40O6
Num Rotatable Bonds
0