ITCMDBv1
IngredientID 35628

Trichorabdal a

C20H26O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35628
Core Entity Id
42789
Source Entity Count
1
Preferred Name
Trichorabdal a
Name En
Pubchem Id
13241286
Smiles Canonical
CC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
Molecular Formula
C20H26O5
Molecular Weight
346.4230
Inchikey
KIJKAQHLSSAHOL-HZWIUQJVSA-N
Inchi
InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1
Isomeric Smiles
CC1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C
Cas Id
Ob Score
Mol Logp
2.0672
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.3400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Trichorabdal A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trichorabdal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichorabdal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trichorabdal a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Trichorabdal A
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Trichorabdal A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,1'R,5R,6S,7R,9S)-7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,1'R,5R,6S,7R,9S)-7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
85329-59-5
Role
alias
Source
HERB_v2
Preferred
No
Name
85329-59-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762448
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762448
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9103
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9103
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1128
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1128
Role
alias
Source
itcmdb_public
Preferred
No
Name
KIJKAQHLSSAHOL-HZWIUQJVSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
KIJKAQHLSSAHOL-HZWIUQJVSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL723312
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL723312
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo, (4R-(4'alpha(R*),4'aalpha,5'beta,7'beta,9'abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo, (4R-(4'alpha(R*),4'aalpha,5'beta,7'beta,9'abeta))-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Trichorabdal A(1S,1'R,5R,6S,7R,9S)-7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde85329-59-5AKOS040762448FS-9103HY-N1128KIJKAQHLSSAHOL-HZWIUQJVSA-SCHEMBL723312Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo, (4R-(4'alpha(R*),4'aalpha,5'beta,7'beta,9'abeta))-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046931
Tcmid
21547
Pub Chem
13241286
Tcmbank
TCMBANKIN042166
Etcm Ingredient
Trichorabdal A
Itcmdb Generated
ITX-INGREDIENT-C2E4685743BD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1
Mol Wt
346.4230000000001
Smiles
CC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
Mol Log P
2.0672
In Ch Ikey
KIJKAQHLSSAHOL-HZWIUQJVSA-N
Mol2 Path
/TCM_database/2007_3d_all/21563.mol2
Reference
3808, 4067
Num Hdonors
1
Drug Likeness
0.34
Num Hacceptors
5
Isomeric Smiles
CC1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C
Canonical Smiles
CC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
Herb Alias Names
85329-59-5(-)-Trichorabdal A(1S,1'R,5R,6S,7R,9S)-7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehydeSpiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo, (4R-(4'alpha(R*),4'aalpha,5'beta,7'beta,9'abeta))-SCHEMBL723312KIJKAQHLSSAHOL-HZWIUQJVSA-HY-N1128AKOS040762448FS-9103
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.340