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: 6Ingredient: 1Target: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10952
- Core Entity Id
- 15337
- Source Entity Count
- 1
- Preferred Name
- Antheraxanthin
- Name En
- Pubchem Id
- 5281223
- Smiles Canonical
- CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C
- Molecular Formula
- C40H56O3
- Molecular Weight
- 584.8850
- Inchikey
- OFNSUWBAQRCHAV-OYQUVCAXSA-N
- Inchi
- InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
- Isomeric Smiles
- CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
- Cas Id
- 640-03-9
- Ob Score
- 22.7170
- Mol Logp
- 9.7586
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Antheraxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Antheraxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antheraxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
antheraxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
antheraxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
0306J2L3DV
Role
alias
Source
itcmdb_public
Preferred
No
Name
0306J2L3DV
Role
alias
Source
HERB_v2
Preferred
No
Name
640-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
640-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
68831-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
68831-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Antheraxanthin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antheraxanthin A
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27867
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27867
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0306J2L3DV
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0306J2L3DV
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-antheraxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-trans-antheraxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Antheraxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Antheraxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol0306J2L3DV640-03-968831-78-7Antheraxanthin ACHEBI:27867UNII-0306J2L3DVall-trans-antheraxanthintrans-Antheraxanthin
Cross References
Trusted external identifiers retained for this final record.
Cas
640-03-9
Herb
HBIN016271
Npass
NPC301221
Tcmid
1358
Tcmsp
MOL006204
Sym Map
SMIT07861
Pub Chem
5281223
Tcmbank
TCMBANKIN028568
Etcm Ingredient
antheraxanthin
Itcmdb Generated
ITX-INGREDIENT-2DFEB397FE84
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
Mol Wt
584.8850000000003
Cas Id
640-03-9
Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C
Mol Log P
9.758599999999998
Version
v1
In Ch Ikey
OFNSUWBAQRCHAV-OYQUVCAXSA-N
Ob Score
22.71722.7174719222.717472
Suppress
0
Num Hdonors
2
Drug Likeness
0.198
Num Hacceptors
3
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
Molecule Weight
584.96
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C
Herb Alias Names
640-03-9Antheraxanthin Atrans-Antheraxanthinall-trans-antheraxanthinUNII-0306J2L3DV68831-78-7CHEBI:278670306J2L3DV(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Molecular Weight
584.420
Molecular Weight
584.87
Molecular Formula
C40H56O3
Molecular Formula
C40H56O3
Molecular Formula
C40H56O3
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.979
Quantitative Estimate Of Drug Likeness（Qed）
0.198