Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10129
- Core Entity Id
- 14422
- Source Entity Count
- 1
- Preferred Name
- Allogambogic acid
- Name En
- Pubchem Id
- 6444544
- Smiles Canonical
- CC(=CCCC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)O)C)C
- Molecular Formula
- C38H44O8
- Molecular Weight
- 628.7620
- Inchikey
- XTVYWYLMVSZOSU-LPYMAVHISA-N
- Inchi
- InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-25-29(39)24(12-11-21(3)4)32-28(31(25)44-36)30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,38(26,27)45-32)17-13-22(5)34(42)43/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+
- Isomeric Smiles
- CC(=CCCC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)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
Allogambogic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allogambogic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
allogambogic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6129-34-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6129-34-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8,12-Methano-2H-furo(3,2-g)pyrano(2,3-a)xanthene-10a(11H)-crotonic acid, 8,9,12,14-tetrahydro-5-hydroxy-alpha,2,9,9-tetramethyl-6-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)-11,14-dioxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,12-Methano-2H-furo(3,2-g)pyrano(2,3-a)xanthene-10a(11H)-crotonic acid, 8,9,12,14-tetrahydro-5-hydroxy-alpha,2,9,9-tetramethyl-6-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)-11,14-dioxo-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6129-34-68,12-Methano-2H-furo(3,2-g)pyrano(2,3-a)xanthene-10a(11H)-crotonic acid, 8,9,12,14-tetrahydro-5-hydroxy-alpha,2,9,9-tetramethyl-6-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)-11,14-dioxo-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015220
Npass
NPC75200
Tcmid
23602
Tcm Id
7006
Pub Chem
6444544
Tcmbank
TCMBANKIN028340
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-25-29(39)24(12-11-21(3)4)32-28(31(25)44-36)30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,38(26,27)45-32)17-13-22(5)34(42)43/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+
Mol Wt
628.7620000000003
Smiles
CC(=CCCC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)O)C)C
Mol Log P
7.239300000000009
In Ch Ikey
XTVYWYLMVSZOSU-LPYMAVHISA-N
Num Hdonors
2
Drug Likeness
0.228
Num Hacceptors
7
Isomeric Smiles
CC(=CCCC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)C)C
Canonical Smiles
CC(=CCCC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)O)C)C
Herb Alias Names
6129-34-68,12-Methano-2H-furo(3,2-g)pyrano(2,3-a)xanthene-10a(11H)-crotonic acid, 8,9,12,14-tetrahydro-5-hydroxy-alpha,2,9,9-tetramethyl-6-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)-11,14-dioxo-
Molecular Weight
628.7 g/mol
Molecular Formula
C38H44O8
Molecular Formula
C38H44O8
Num Rotatable Bonds
8