ITCMDBv1
IngredientID 12194

Benzoylgomisin p

C30H32O9

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12194
Core Entity Id
16721
Source Entity Count
1
Preferred Name
Benzoylgomisin p
Name En
Pubchem Id
163338
Smiles Canonical
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Molecular Formula
C30H32O9
Molecular Weight
536.5770
Inchikey
UFCGDBKFOKKVAC-HYSLPFRTSA-N
Inchi
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28+,30+/m0/s1
Isomeric Smiles
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Cas Id
Ob Score
7.5510
Mol Logp
4.9580
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
6
Drug Likeness
0.4380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Benzoylgomisin P
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoylgomisin P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzoylgomisin P
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzoylgomisin p
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoylgomisin p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
((8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
82042-38-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
82042-38-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,13-tetramethoxy-, 5-benzoate, stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,13-tetramethoxy-, 5-benzoate, stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol,5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5R,6R,7S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol,5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5R,6R,7S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2988A
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2988A
Role
alias
Source
itcmdb_public
Preferred
No
Name
PC315 cpd
Role
alias
Source
HERB_v2
Preferred
No
Name
PC315 cpd
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizandrer A
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizandrer A
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoylgomisin p
Role
alias
Source
TCMBank
Preferred
No
Name
Schisantherin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
schisantherin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
129445-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arisanschinin K
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1704343
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3885I10
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC330516
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHISANTERIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisantherin A,(S)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizantherin A
Role
alias
Source
HERB_v2
Preferred
No
Name
UFCGDBKFOKKVAC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate82042-38-4Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomerBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,13-tetramethoxy-, 5-benzoate, stereoisomerBenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol,5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5R,6R,7S)-HY-N2988APC315 cpdSchizandrer A[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoateSchisantherin129445-43-8Arisanschinin KCHEMBL1704343HMS3885I10NSC330516SCHISANTERIN ASchisantherin A,(S)Schizantherin AUFCGDBKFOKKVAC-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017815HBIN043346
Npass
NPC276627NPC98312
Tcmid
2241
Tcmsp
MOL008962
Sym Map
SMIT10161
Tcm Id
23872
Pub Chem
163338101769189332607
Tcmbank
TCMBANKIN012834TCMBANKIN006752
Etcm Ingredient
Benzoylgomisin P
Itcmdb Generated
ITX-INGREDIENT-05F61291FEB0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28+,30+/m0/s1
Mol Wt
536.5770000000002
Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Mol Log P
4.958000000000006
Version
v1,v2
In Ch Ikey
UFCGDBKFOKKVAC-HYSLPFRTSA-N
Ob Score
7.5517.5513395687.55134
Suppress
0
Num Hdonors
1
Drug Likeness
0.438
Num Hacceptors
9
Isomeric Smiles
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Molecule Weight
508.61
Canonical Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Herb Alias Names
Schizandrer A82042-38-4Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoateBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,13-tetramethoxy-, 5-benzoate, stereoisomerBenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol,5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5R,6R,7S)-PC315 cpd((8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoateHY-N2988A
Molecular Weight
508.210
Molecular Weight
536.6 g/mol
Molecular Formula
C29H32O8
Molecular Formula
C30H32O9
Molecular Formula
C30H32O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.790
Quantitative Estimate Of Drug Likeness（Qed）
0.488