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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16030
- Core Entity Id
- 20986
- Source Entity Count
- 1
- Preferred Name
- Cynthiaxanthin
- Name En
- Pubchem Id
- 6443740
- Smiles Canonical
- CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C
- Molecular Formula
- C40H52O2
- Molecular Weight
- 564.8540
- Inchikey
- DVICWXUADSCSLL-DDEWRDOISA-N
- Inchi
- InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/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#CC2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 9.4418
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynthiaxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cynthiaxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cynthiaxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cynthiaxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
28380-31-6
Role
alias
Source
HERB_v2
Preferred
No
Name
28380-31-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,7',8,8'-Tetrahydro-beta,beta-carotene-3,3'-diolbeta,beta-carotene-3,3'-diol, 7,7',8,8'-tetradehydro-, (3R,3'R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,7',8,8'-Tetrahydro-beta,beta-carotene-3,3'-diolbeta,beta-carotene-3,3'-diol, 7,7',8,8'-tetradehydro-, (3R,3'R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Alloxanthin/ Tetradehydrozeaxanthin / (Cynthiaxanthin)/ (Pectenoxanthin)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloxanthin/ Tetradehydrozeaxanthin / (Cynthiaxanthin)/ (Pectenoxanthin)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptomonaxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptomonaxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
G15L7OO8SQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
G15L7OO8SQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G15L7OO8SQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G15L7OO8SQ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-ol(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol28380-31-67,7',8,8'-Tetrahydro-beta,beta-carotene-3,3'-diolbeta,beta-carotene-3,3'-diol, 7,7',8,8'-tetradehydro-, (3R,3'R)-AlloxanthinAlloxanthin/ Tetradehydrozeaxanthin / (Cynthiaxanthin)/ (Pectenoxanthin)CryptomonaxanthinG15L7OO8SQUNII-G15L7OO8SQ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022489
Npass
NPC216199
Tcmid
4568
Pub Chem
6443740
Tcmbank
TCMBANKIN010353
Etcm Ingredient
Cynthiaxanthin
Itcmdb Generated
ITX-INGREDIENT-7F9AE512D0B2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
Mol Wt
564.8540000000003
Smiles
CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C
Mol Log P
9.4418
In Ch Ikey
DVICWXUADSCSLL-DDEWRDOISA-N
Num Hdonors
2
Drug Likeness
0.249
Num Hacceptors
2
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#CC2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C
Herb Alias Names
Alloxanthin28380-31-6G15L7OO8SQ(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-ol7,7',8,8'-Tetrahydro-beta,beta-carotene-3,3'-diolbeta,beta-carotene-3,3'-diol, 7,7',8,8'-tetradehydro-, (3R,3'R)-CryptomonaxanthinAlloxanthin/ Tetradehydrozeaxanthin / (Cynthiaxanthin)/ (Pectenoxanthin)(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-olUNII-G15L7OO8SQ
Molecular Weight
564.400
Molecular Formula
C40H52O2
Molecular Formula
C40H52O2
Molecular Formula
C40H52O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.249