Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11849
- Core Entity Id
- 16339
- Source Entity Count
- 1
- Preferred Name
- Auroxanthin
- Name En
- Pubchem Id
- 12299918
- Smiles Canonical
- CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C3C=C4C(CC(CC4(O3)C)O)(C)C
- Molecular Formula
- C40H56O4
- Molecular Weight
- 600.8840
- Inchikey
- YLUSVJDFTAATNS-BXOKDNRRSA-N
- Inchi
- InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+
- Isomeric Smiles
- C/C(=C\C=C\C=C(\C=C\C=C(\C1OC2(C(=C1)C(CC(C2)O)(C)C)C)/C)/C)/C=C/C=C(/C3OC4(C(=C3)C(CC(C4)O)(C)C)C)\C
- Cas Id
- 27785-15-5
- Ob Score
- Mol Logp
- 8.9698
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Auroxanthin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Auroxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Auroxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Auroxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Auroxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Auroxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wilson Citron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-[(2E,4E,6E,8E,10E,12E,14E)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2E,4E,6E,8E,10E,12E,14E)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8:5',8'-diepoxy-5,8,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8:5',8'-diepoxy-5,8,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:35335
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:35335
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27116462
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27116462
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香橼XIANG YUANWilson Citron2-[(2E,4E,6E,8E,10E,12E,14E)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol5,8:5',8'-diepoxy-5,8,5',8'-tetrahydro-beta,beta-carotene-3,3'-diolCHEBI:35335Q27116462
Cross References
Trusted external identifiers retained for this final record.
Cas
27785-15-5
Herb
HBIN017377
Tcmid
2017
Sym Map
SMIT22476
Tcm Id
6472
Pub Chem
12299918
Tcmbank
TCMBANKIN044745
Etcm Ingredient
Auroxanthin
Itcmdb Generated
ITX-INGREDIENT-4902761FD20AITX-INGREDIENT-CB45A9BB8576
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+
Mol Wt
600.8840000000002
Cas Id
27785-15-5
Mol Log P
8.969800000000005
Version
v2
In Ch Ikey
YLUSVJDFTAATNS-BXOKDNRRSA-N
Suppress
0
Tcm Name
香橼
Tcm Name2
XIANG YUAN
Mol2 Path
/TCM_database/2007_3d_all/02017.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Wilson Citron
Drug Likeness
0.216
Num Hacceptors
4
Isomeric Smiles
C/C(=C\C=C\C=C(\C=C\C=C(\C1OC2(C(=C1)C(CC(C2)O)(C)C)C)/C)/C)/C=C/C=C(/C3OC4(C(=C3)C(CC(C4)O)(C)C)C)\C
Canonical Smiles
CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C3C=C4C(CC(CC4(O3)C)O)(C)C
Herb Alias Names
5,8:5',8'-diepoxy-5,8,5',8'-tetrahydro-beta,beta-carotene-3,3'-diolCHEBI:35335Q271164622-[(2E,4E,6E,8E,10E,12E,14E)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Molecular Weight
600.420
Molecular Weight
600.87
Molecular Formula
C40H56O4
Molecular Formula
C40H56O4
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.216