Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27480
- Core Entity Id
- 33731
- Source Entity Count
- 1
- Preferred Name
- Neoxanthin
- Name En
- Pubchem Id
- 12358959
- Smiles Canonical
- CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C
- Molecular Formula
- C40H56O4
- Molecular Weight
- 600.8840
- Inchikey
- PGYAYSRVSAJXTE-FTLOKQSXSA-N
- Inchi
- InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1
- Isomeric Smiles
- C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
- Cas Id
- 14660-91-4
- Ob Score
- 28.9228
- Mol Logp
- 8.7184
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1410
- Polar Surface Area
- 73.0000
- Molecular Volume
- 447.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
neoxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
neoxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3'S,5R,5'R,6S,6'R,9Z,15Z)-5,6-Epoxy-6',7'-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3',5'-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol
Role
alias
Source
TCMBank
Preferred
No
Name
14660-91-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
14660-91-4
Role
alias
Source
TCMBank
Preferred
No
Name
14660-91-4
Role
alias
Source
HERB_v2
Preferred
No
Name
9'-cis-Neoxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
9-cis-Neoxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08606
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:32446
Role
alias
Source
TCMBank
Preferred
No
Name
Foliaxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Foliaxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01070278
Role
alias
Source
TCMBank
Preferred
No
Name
Neoxanthin
Role
alias
Source
TCMBank
Preferred
No
Name
Neoxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trolliflor
Role
alias
Source
HERB_v2
Preferred
No
Name
Trolliflor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trollixanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trollixanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KK8M5T48AI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KK8M5T48AI
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-trans-Neoxanthin
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Neoxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Neoxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol(3S,3'S,5R,5'R,6S,6'R,9Z,15Z)-5,6-Epoxy-6',7'-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3',5'-triol(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol14660-91-49'-cis-Neoxanthin9-cis-NeoxanthinC08606CHEBI:32446FoliaxanthinLMPR01070278NeoxanthineTrolliflorTrollixanthinUNII-KK8M5T48AIall-trans-Neoxanthincis-Neoxanthin
Cross References
Trusted external identifiers retained for this final record.
Cas
14660-91-4
Herb
HBIN036765
Tcmid
15468
Tcmsp
MOL006220MOL013351
Sym Map
SMIT00631
Pub Chem
1235895913903358344812615281247528221752948899
Tcmbank
TCMBANKIN046242
Etcm Ingredient
neoxanthin
Itcmdb Generated
ITX-INGREDIENT-9C52DBDF7A48
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients,Metabolic ingredients
Alog P
7
In Ch I
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1
Mol Wt
600.8840000000002
Cas Id
14660-91-4
Smiles
CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C
37 Flag
37
C Count
38
Mol Log P
8.718400000000004
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PGYAYSRVSAJXTE-FTLOKQSXSA-N
Ob Score
28.9227777328.92277828.923
Suppress
0
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/浮萍/structure/neoxanthin.mol2
Num Hdonors
3
Num H Donors
3
Drug Likeness
0.141
Num Hacceptors
4
Isomeric Smiles
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
Molecule Weight
602.98
Num H Acceptors
4
Canonical Smiles
CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C
Herb Alias Names
9'-cis-Neoxanthin14660-91-4cis-NeoxanthinNeoxanthine9-cis-NeoxanthinFoliaxanthinTrolliflorTrollixanthinUNII-KK8M5T48AI
Molecular Weight
600.420
Molecular Volume
447
Molecular Weight
600.87
Molecule Formula
C40H56O4
Molecular Formula
C40H56O4
Molecular Formula
C40H56O4
Molecular Formula
C40H56O4
Num Rotatable Bonds
9
Num Rotatable Bonds
8
Molecular Polar Surface Area
73
Fda Maximum Daily Dose (Fdamdd)
0.999
Quantitative Estimate Of Drug Likeness（Qed）
0.141