ITCMDBv1
IngredientID 19678

Gambogic acid

C38H44O8

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 4Ingredient: 1Reference: 2Target: 12Links: 18
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19678
Core Entity Id
25054
Source Entity Count
1
Preferred Name
Gambogic acid
Name En
Pubchem Id
134129562
Smiles Canonical
[C@@]1(C([H])([H])[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])Oc(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]([C@](C([H])([H])\C([H])=C(/C(=O)O[H])\C([H])([ H])[H])(OC2(C([H])([H])[H])C([H])([H])[H])C3=O)([C@]2([H])C4([H])[H])C(=C([H])[C@@]34[H])C5=O)c5c6O[H])c6C([H])=C1[H]
Molecular Formula
C38H44O8
Molecular Weight
628.7620
Inchikey
GEZHEQNLKAOMCA-RRZNCOCZSA-N
Inchi
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
Isomeric Smiles
CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C
Cas Id
Ob Score
Mol Logp
7.2393
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
8
Drug Likeness
0.2280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gambogic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gambogic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gambogic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gambogic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
藤黄树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TENG HUANG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hanbury Garcinia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Gambogic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2752-65-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2752-65-0
Role
alias
Source
HERB_v2
Preferred
No
Name
8N585K83U2
Role
alias
Source
HERB_v2
Preferred
No
Name
8N585K83U2
Role
alias
Source
itcmdb_public
Preferred
No
Name
B''-Guttiferin
Role
alias
Source
HERB_v2
Preferred
No
Name
B''-Guttiferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gambogic-acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guttic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Guttic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-gambogic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
R-gambogic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8N585K83U2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8N585K83U2
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Guttiferin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Guttiferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
gambogicacid
Role
alias
Source
TCMBank
Preferred
No
Name
polyprenylated xanthone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

藤黄树TENG HUANG SHUHanbury Garcinia*(-)-Gambogic Acid2752-65-08N585K83U2B''-GuttiferinGambogic-acidGuttic acidR-gambogic acidUNII-8N585K83U2beta-Guttiferingambogicacidpolyprenylated xanthone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027097
Tcmid
232448127
Tcm Id
129611491415625156261562715628182031820422670226714198
Pub Chem
1341295629852185
Tcmbank
TCMBANKIN046188
Etcm Ingredient
Gambogic acid
Itcmdb Generated
ITX-INGREDIENT-5980F73A2CA7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
Mol Wt
628.7620000000004
Smiles
[C@@]1(C([H])([H])[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])Oc(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]([C@](C([H])([H])\C([H])=C(/C(=O)O[H])\C([H])([ H])[H])(OC2(C([H])([H])[H])C([H])([H])[H])C3=O)([C@]2([H])C4([H])[H])C(=C([H])[C@@]34[H])C5=O)c5c6O[H])c6C([H])=C1[H]
Mol Log P
7.23930000000001
In Ch Ikey
GEZHEQNLKAOMCA-RRZNCOCZSA-N
Tcm Name
藤黄树
Tcm Name2
TENG HUANG SHU
Mol2 Path
/TCM_database/2003_3d_all/3228.mol2
Reference
661, 5508
Num Hdonors
2
Tcm Name En
Hanbury Garcinia*
Drug Likeness
0.228
Num Hacceptors
7
Isomeric Smiles
CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C
Canonical Smiles
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C
Herb Alias Names
2752-65-0(-)-Gambogic AcidR-gambogic acidB''-GuttiferinGambogic-acidbeta-GuttiferinGuttic acidUNII-8N585K83U28N585K83U2
Molecular Weight
628.300
Molecular Weight
628.7 g/mol
Molecular Formula
C38H44O8
Molecular Formula
C38H44O8
Molecular Formula
C38H44O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.293