ITCMDBv1
IngredientID 6373

(4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetra-3',6-dihydroxy-2,4,4'-trimethoxybenzophenone

C16H16O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6373
Core Entity Id
10262
Source Entity Count
1
Preferred Name
(4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetra-3',6-dihydroxy-2,4,4'-trimethoxybenzophenone
Name En
Pubchem Id
11695180
Smiles Canonical
CC1=CC2=C(C(=C1)O)C(=O)C3CC=CC(C3(O2)C(=O)OC)O
Molecular Formula
C16H16O6
Molecular Weight
304.2980
Inchikey
SQQVLPAZXRNECF-RVIYUIFMSA-N
Inchi
InChI=1S/C16H16O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3,5-7,9,12,17-18H,4H2,1-2H3/t9-,12-,16+/m0/s1
Isomeric Smiles
CC1=CC(=C2C(=C1)O[C@@]3([C@H](C2=O)CC=C[C@@H]3O)C(=O)OC)O
Cas Id
Ob Score
Mol Logp
1.1245
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.5960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetra-3',6-dihydroxy-2,4,4'-trimethoxybenzophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetra-3',6-dihydroxy-2,4,4'-trimethoxybenzophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetra-3',6-dihydroxy-2,4,4'-trimethoxybenzophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4S,4aR,9aR)-4a-carbomethoxy-1,4,4a,9a-tetrahydro-4,8-dihydroxy-6-methylxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetrahydro-4,8-di-hydroxy-6-methylxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:205907
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:205907
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (4S,4ar,9ar)-4,8-dihydroxy-6-methyl-9-oxo-4,4a,9,9a-tetrahydro-1H-xanthene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (4S,4ar,9ar)-4,8-dihydroxy-6-methyl-9-oxo-4,4a,9,9a-tetrahydro-1H-xanthene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (4S,4aR,9aR)-4,8-dihydroxy-6-methyl-9-oxo-4,9a-dihydro-1H-xanthene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (4S,4aR,9aR)-4,8-dihydroxy-6-methyl-9-oxo-4,9a-dihydro-1H-xanthene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4S,4aR,9aR)-4a-carbomethoxy-1,4,4a,9a-tetrahydro-4,8-dihydroxy-6-methylxanthone(4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetrahydro-4,8-di-hydroxy-6-methylxanthoneCHEBI:205907Methyl (4S,4ar,9ar)-4,8-dihydroxy-6-methyl-9-oxo-4,4a,9,9a-tetrahydro-1H-xanthene-4a-carboxylic acidmethyl (4S,4aR,9aR)-4,8-dihydroxy-6-methyl-9-oxo-4,9a-dihydro-1H-xanthene-4a-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010883
Npass
NPC68690
Tcmid
6157
Pub Chem
11695180
Tcmbank
TCMBANKIN008302

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H16O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3,5-7,9,12,17-18H,4H2,1-2H3/t9-,12-,16+/m0/s1
Mol Wt
304.2980000000001
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3CC=CC(C3(O2)C(=O)OC)O
Mol Log P
1.12452
In Ch Ikey
SQQVLPAZXRNECF-RVIYUIFMSA-N
Num Hdonors
2
Drug Likeness
0.596
Num Hacceptors
6
Isomeric Smiles
CC1=CC(=C2C(=C1)O[C@@]3([C@H](C2=O)CC=C[C@@H]3O)C(=O)OC)O
Canonical Smiles
CC1=CC(=C2C(=C1)OC3(C(C2=O)CC=CC3O)C(=O)OC)O
Herb Alias Names
(4S,4aR,9aR)-4a-carbomethoxy-1,4,4a,9a-tetrahydro-4,8-dihydroxy-6-methylxanthonemethyl (4S,4aR,9aR)-4,8-dihydroxy-6-methyl-9-oxo-4,9a-dihydro-1H-xanthene-4a-carboxylateCHEBI:205907(4S,4aR,9aR)-4a-carbomethoxy-1,4,4a,9a-tetrahydro-4,8- dihydroxy-6-methylxanthone(4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetrahydro-4,8-di-hydroxy-6-methylxanthoneMethyl (4S,4ar,9ar)-4,8-dihydroxy-6-methyl-9-oxo-4,4a,9,9a-tetrahydro-1H-xanthene-4a-carboxylic acid
Molecular Formula
C16H16O6
Molecular Formula
C16H16O6
Num Rotatable Bonds
1