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
- 27013
- Core Entity Id
- 33215
- Source Entity Count
- 1
- Preferred Name
- Myxoxanthophyll
- Name En
- Pubchem Id
- 102601544
- Smiles Canonical
- CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C(C)(C)O)O)O)O
- Molecular Formula
- C46H66O7
- Molecular Weight
- 731.0270
- Inchikey
- MUCOHWBULSBLLZ-DWJFONTISA-N
- Inchi
- InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38-,40?,41-,42+,43+,44-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.5361
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myxoxanthophyll
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myxoxanthophyll
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myxoxanthophyll
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
发菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hair Vegetable*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-Hydroxy-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-Hydroxy-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
11004-68-5
Role
alias
Source
HERB_v2
Preferred
No
Name
11004-68-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901032746
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901032746
Role
alias
Source
itcmdb_public
Preferred
No
Name
b,y-Carotene,3',4'-didehydro-2'-[(6-deoxy-a-L-mannopyranosyl)oxy]-1',2'-dihydro-1',3-dihydroxy-,(3s,3'e)-
Role
alias
Source
HERB_v2
Preferred
No
Name
b,y-Carotene,3',4'-didehydro-2'-[(6-deoxy-a-L-mannopyranosyl)oxy]-1',2'-dihydro-1',3-dihydroxy-,(3s,3'e)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
发菜FA CAIHair Vegetable*(2S,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-Hydroxy-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol11004-68-5DTXSID901032746b,y-Carotene,3',4'-didehydro-2'-[(6-deoxy-a-L-mannopyranosyl)oxy]-1',2'-dihydro-1',3-dihydroxy-,(3s,3'e)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036201
Tcmid
15219
Pub Chem
102601544138756713
Tcmbank
TCMBANKIN044844
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38-,40?,41-,42+,43+,44-/m0/s1
Mol Wt
731.0270000000004
Mol Log P
8.536100000000003
In Ch Ikey
MUCOHWBULSBLLZ-DWJFONTISA-N
Tcm Name
发菜
Tcm Name2
FA CAI
Mol2 Path
/TCM_database/2007_3d_all/15227.mol2
Reference
660
Num Hdonors
5
Tcm Name En
Hair Vegetable*
Drug Likeness
0.107
Num Hacceptors
7
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C(C)(C)O)O)O)O
Herb Alias Names
11004-68-5(2S,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-Hydroxy-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triolDTXSID901032746b,y-Carotene,3',4'-didehydro-2'-[(6-deoxy-a-L-mannopyranosyl)oxy]-1',2'-dihydro-1',3-dihydroxy-,(3s,3'e)-
Molecular Weight
731 g/mol
Molecular Formula
C46H66O7
Num Rotatable Bonds
15