Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 3Ingredient: 1Reference: 6Target: 8Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19873
- Core Entity Id
- 25270
- Source Entity Count
- 1
- Preferred Name
- Garcinol
- Name En
- Pubchem Id
- 138111558
- Smiles Canonical
- CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C
- Molecular Formula
- C38H50O6
- Molecular Weight
- 602.8120
- Inchikey
- DTTONLKLWRTCAB-BZSUNBQASA-N
- Inchi
- InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31-/t27-,28+,37+,38-/m0/s1
- Isomeric Smiles
- CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.7580
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Garcinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Garcinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Garcinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
garcinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
78824-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
78824-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09929
Role
alias
Source
HERB_v2
Preferred
No
Name
C09929
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5276
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5276
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53509
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53509
Role
alias
Source
HERB_v2
Preferred
No
Name
DTTONLKLWRTCAB-BZSUNBQASA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTTONLKLWRTCAB-BZSUNBQASA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-107569
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-107569
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03700761
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD03700761
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-30635
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-30635
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14917227
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14917227
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
78824-30-3C09929CHEBI:5276DA-53509DTTONLKLWRTCAB-BZSUNBQASA-NHY-107569MFCD03700761MS-30635SCHEMBL14917227
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027349
Tcmid
8217
Pub Chem
1381115585281560
Tcmbank
TCMBANKIN000060
Etcm Ingredient
Garcinol
Itcmdb Generated
ITX-INGREDIENT-1BBFE69E1668
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31-/t27-,28+,37+,38-/m0/s1
Mol Wt
602.8120000000001
Smiles
CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C
Mol Log P
8.758000000000004
In Ch Ikey
DTTONLKLWRTCAB-BZSUNBQASA-N
Num Hdonors
3
Drug Likeness
0.062
Num Hacceptors
6
Isomeric Smiles
CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C
Canonical Smiles
CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C
Herb Alias Names
78824-30-3C09929CHEBI:5276SCHEMBL14917227DTTONLKLWRTCAB-BZSUNBQASA-NMFCD03700761DA-53509MS-30635HY-107569
Molecular Weight
602.360
Molecular Weight
602.8 g/mol
Molecular Formula
C38H50O6
Molecular Formula
C38H50O6
Molecular Formula
C38H50O6
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.079
Quantitative Estimate Of Drug Likeness（Qed）
0.114