Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29855
- Core Entity Id
- 36367
- Source Entity Count
- 1
- Preferred Name
- Phytoene
- Name En
- Pubchem Id
- 5280784
- Smiles Canonical
- CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C
- Molecular Formula
- C40H64
- Molecular Weight
- 544.9520
- Inchikey
- YVLPJIGOMTXXLP-KEKOKYSKSA-N
- Inchi
- InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
- Isomeric Smiles
- CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
- Cas Id
- 540-04-5
- Ob Score
- 39.5630
- Mol Logp
- 13.8340
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.1060
- Polar Surface Area
- 0.0000
- Molecular Volume
- 469.0000
- Alogp
- 15.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phytoene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phytoene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phytoene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phytoene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phytoene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phytoene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
藏红花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
Role
alias
Source
TCMBank
Preferred
No
Name
(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(all-E)-Phytoene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(all-E)-Phytoene
Role
alias
Source
HERB_v2
Preferred
No
Name
.psi.,.psi.-Carotene, 7,7',8,8',11,11',12,12'-octahydro-
Role
alias
Source
TCMBank
Preferred
No
Name
13832-75-2
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
Role
alias
Source
TCMBank
Preferred
No
Name
540-04-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
540-04-5
Role
alias
Source
HERB_v2
Preferred
No
Name
540-04-5
Role
alias
Source
TCMBank
Preferred
No
Name
7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
7,7,8,8,11,11,12,12-octahydro-psi,psi-carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
7,7,8,8,11,11,12,12-octahydro-psi,psi-carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
7696-40-4
Role
alias
Source
TCMBank
Preferred
No
Name
87E4NJ6N51
Role
alias
Source
HERB_v2
Preferred
No
Name
87E4NJ6N51
Role
alias
Source
itcmdb_public
Preferred
No
Name
All-trans-Phytoene
Role
alias
Source
HERB_v2
Preferred
No
Name
All-trans-Phytoene
Role
alias
Source
itcmdb_public
Preferred
No
Name
C05413
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8191
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8191
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8191
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01070254
Role
alias
Source
TCMBank
Preferred
No
Name
Lycopene, 7,7',8,8',11,11',12,12'-octahydro-, all-trans-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC378840
Role
alias
Source
TCMBank
Preferred
No
Name
all-trans-phytoene
Role
alias
Source
TCMBank
Preferred
No
Name
phytoene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Phytoene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Phytoene
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
藏红花ZANG HONG HUASaffron Crocus Stigma(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene(all-E)-Phytoene.psi.,.psi.-Carotene, 7,7',8,8',11,11',12,12'-octahydro-13832-75-22,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene540-04-57,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene7,7,8,8,11,11,12,12-octahydro-psi,psi-carotene7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene7696-40-487E4NJ6N51All-trans-PhytoeneC05413CHEBI:8191LMPR01070254Lycopene, 7,7',8,8',11,11',12,12'-octahydro-, all-trans-NSC378840trans-Phytoene
Cross References
Trusted external identifiers retained for this final record.
Cas
540-04-5
Herb
HBIN039791
Npass
NPC305759
Tcmid
17249
Tcmsp
MOL002706
Sym Map
SMIT04899
Pub Chem
5280784
Tcmbank
TCMBANKIN040768
Etcm Ingredient
Phytoene
Itcmdb Generated
ITX-INGREDIENT-E20EAEED5DE3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
15
In Ch I
InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
Mol Wt
544.9520000000005
Cas Id
540-04-5
37 Flag
37
C Count
40
Mol Log P
13.83399999999997
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YVLPJIGOMTXXLP-KEKOKYSKSA-N
Ob Score
39.56339.56307139.56307142
Suppress
0
Tcm Name
藏红花
Tcm Name2
ZANG HONG HUA
Mol2 Path
/TCM_database/2007_3d_all/17263.mol2
Reference
660, 1521
Num Hdonors
0
Tcm Name En
Saffron Crocus Stigma
Num H Donors
0
Drug Likeness
0.106
Num Hacceptors
0
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
Molecule Weight
545.04
Num H Acceptors
0
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C
Herb Alias Names
All-trans-Phytoene540-04-5trans-Phytoene(all-E)-Phytoene(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene7,7,8,8,11,11,12,12-octahydro-psi,psi-caroteneCHEBI:81917,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene87E4NJ6N51
Molecular Weight
544.500
Molecular Volume
469
Molecular Weight
545
Molecular Formula
C40H64
Molecular Formula
C40H64
Num Rotatable Bonds
20
Num Rotatable Bonds
20
Molecular Polar Surface Area
0
Fda Maximum Daily Dose (Fdamdd)
0.623
Quantitative Estimate Of Drug Likeness（Qed）
0.106