ITCMDBv1
IngredientID 37362

Ε-carotene

C40H56

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 7Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37362
Core Entity Id
44736
Source Entity Count
1
Preferred Name
Ε-carotene
Name En
Pubchem Id
131752095
Smiles Canonical
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])/C([H])=C(/C([H])([ H])[H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]
Molecular Formula
C40H56
Molecular Weight
536.8880
Inchikey
ANVAOWXLWRTKGA-NTXLUARGSA-N
Inchi
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C
Cas Id
7488-99-5
Ob Score
30.9828
Mol Logp
12.3176
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
10
Drug Likeness
0.1620
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Gamma-Carotene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Carotene/ Beta,Epsilon-Carotene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-carotene/ beta,epsilon-carotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-carotene/ beta,epsilon-carotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta-Carotene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-carotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta-carotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epsilon-carotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epsilon-carotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-Carotene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-carotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-carotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delta-Carotene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
delta-Carotene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
epsilon-Carotene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
epsilon-Carotene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gamma-Carotene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gamma-carotene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Α-Carotene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Δ-carotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ε-carotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
δ-Carotene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ε-Carotene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
南鹤虱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
南鹤虱;小金盏花;旱莲花;醋柳果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡萝卜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
西红柿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HU LUO BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NAN HE SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NAN HE SHI;XIAO JIN ZHAN HUA;HAN LIAN HUA;CU LIU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHI DI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Carrot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Persimmon Persistent Calyx
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tomato
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild Carrot Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild Carrot Fruit ;FieId MarigoId ;Common Nasturtium;Seabuckthorn Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6'R)-beta,epsilon-Carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6'R)-beta,epsilon-Carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-delta-Carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-delta-Carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.,.PSI.-CAROTENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
.EPSILON.-CAROTENE
Role
alias
Source
HERB_v2
Preferred
No
Name
.EPSILON.-CAROTENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
.GAMMA.-CAROTENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
.GAMMA.-CAROTENE
Role
alias
Source
HERB_v2
Preferred
No
Name
.GAMMA.-CAROTENE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
.GAMMA.-CAROTENE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,5-trimethyl-6-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
154Q4PNZ1G
Role
alias
Source
itcmdb_public
Preferred
No
Name
154Q4PNZ1G
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
31063-33-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
31063-33-9
Role
alias
Source
HERB_v2
Preferred
No
Name
38894-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
38894-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
45XWE1Z69V
Role
alias
Source
HERB_v2
Preferred
No
Name
45XWE1Z69V
Role
alias
Source
itcmdb_public
Preferred
No
Name
472-92-4
Role
alias
Source
TCMBank
Preferred
No
Name
472-93-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
472-93-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7488-99-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7488-99-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-CAROTENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-CAROTENE
Role
alias
Source
HERB_v2
Preferred
No
Name
C08586
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:32549
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:32549
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
DH369M0SOE
Role
alias
Source
HERB_v2
Preferred
No
Name
DH369M0SOE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80283319
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80283319
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30332225
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30332225
Role
alias
Source
HERB_v2
Preferred
No
Name
Hi-Alpha
Role
alias
Source
HERB_v2
Preferred
No
Name
Hi-Alpha
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01070266
Role
alias
Source
TCMBank
Preferred
No
Name
Q5383942
Role
alias
Source
HERB_v2
Preferred
No
Name
Q5383942
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-154Q4PNZ1G
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-154Q4PNZ1G
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DH369M0SOE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DH369M0SOE
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Carotene (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Carotene (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta,psi-Carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-Carotene, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Carotene, (R)-all-trans-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-Carotene, (R)-all-trans-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
e,y-Carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
e,y-Carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
epsilon,epsilon-carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
epsilon,epsilon-carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
epsilon,psi-Carotene, (6R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
epsilon,psi-Carotene, (6R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Carotene, all-trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Carotene, all-trans-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Gamma-CaroteneAlpha-Carotene/ Beta,Epsilon-CaroteneDelta-CaroteneEpsilon-caroteneΑ-CaroteneΔ-carotene南鹤虱南鹤虱;小金盏花;旱莲花;醋柳果胡萝卜西红柿FAN QIEHU LUO BONAN HE SHINAN HE SHI;XIAO JIN ZHAN HUA;HAN LIAN HUA;CU LIU GUOSHI DICarrotPersimmon Persistent CalyxTomatoWild Carrot FruitWild Carrot Fruit ;FieId MarigoId ;Common Nasturtium;Seabuckthorn Fruit(6'R)-beta,epsilon-Carotene(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene(6R)-delta-Carotene.BETA.,.PSI.-CAROTENE.EPSILON.-CAROTENE.GAMMA.-CAROTENE.GAMMA.-CAROTENE [MI]1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene1,5,5-trimethyl-6-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohexene1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene154Q4PNZ1G2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene31063-33-938894-81-445XWE1Z69V472-92-4472-93-57488-99-5ALPHA-CAROTENEC08586CHEBI:32549CaroteneDH369M0SOEDTXCID80283319DTXSID30332225Hi-AlphaLMPR01070266Q5383942UNII-154Q4PNZ1GUNII-DH369M0SOEalpha-Carotene (natural)beta,psi-Carotenedelta-Carotene, (+)-delta-Carotene, (R)-all-trans-(+)-e,y-Caroteneepsilon,epsilon-caroteneepsilon,psi-Carotene, (6R)-gamma-Carotene, all-trans-

Cross References

Trusted external identifiers retained for this final record.

Cas
472-92-47488-99-5
Hit
C0796
Herb
HBIN015438HBIN023201HBIN025466HBIN027113HBIN049108HBIN049212HBIN049229
Npass
NPC267296NPC268613NPC277385NPC279865
Tcmid
232493074430747307483208321032113212
Tcmsp
MOL008691MOL010234MOL010248
Sym Map
SMIT09931SMIT11296SMIT11309SMIT14585SMIT14587SMIT14588SMIT18320SMIT19127
Pub Chem
1317520954464395280791528123063842546419725
Tcmbank
TCMBANKIN003401TCMBANKIN005242TCMBANKIN008647TCMBANKIN037071TCMBANKIN039280TCMBANKIN039903TCMBANKIN040651TCMBANKIN044993TCMBANKIN055353TCMBANKIN055355TCMBANKIN059709TCMBANKIN060026TCMBANKIN060027
Etcm Ingredient
delta-Caroteneepsilon-Carotenegamma-Caroteneα-Caroteneδ-Caroteneε-Caroteneζ-Caroteneω-carotene
Itcmdb Generated
ITX-INGREDIENT-064F0724C86AITX-INGREDIENT-0A1CE1E27523ITX-INGREDIENT-0F1E3FE333D5ITX-INGREDIENT-124A04886FE4ITX-INGREDIENT-17F335720646ITX-INGREDIENT-192232BB4693ITX-INGREDIENT-2378D62E6906ITX-INGREDIENT-28182F762B50ITX-INGREDIENT-36A16DE444F7ITX-INGREDIENT-5FAD28E522BCITX-INGREDIENT-685529A61279ITX-INGREDIENT-6CFDD02AD972ITX-INGREDIENT-7E980D2DA038ITX-INGREDIENT-9C9ED80E25BFITX-INGREDIENT-9D2653E80D24ITX-INGREDIENT-9FB2C8CF0588ITX-INGREDIENT-C3F239914038ITX-INGREDIENT-EE8A8E257115ITX-INGREDIENT-F89C83DFA376

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
In Ch I
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1
Mol Wt
536.8880000000004
Cas Id
7488-99-5
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])/C([H])=C(/C([H])([ H])[H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])/C([H])=C( /C([H])([H])[H])\C([H])=C([H])\[C@]2([H])C(C([H])([H])[H])=C([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])=C([H])C1([H])[H]C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])/C([H])=C( /C([H])([H])[H])\C([H])=C([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C(C([H])([H])[H])=C([H])C1([H])[H]CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)CCC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C)(C)CCC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)(C)C
Mol Log P
12.3175999999999812.4616999999999812.6277999999999812.77189999999998
Version
v1,v2
In Ch Ikey
ANVAOWXLWRTKGA-NTXLUARGSA-NHRQKOYFGHJYEFS-BXOLYSJBSA-NQABFXOMOOYWZLZ-JLTXGRSLSA-NWGIYGODPCLMGQH-GOXCNPTKSA-N
Ob Score
30.9827526630.98275330.98331.80094331.8009431231.80134.5056330934.506
Suppress
01
Tcm Name
南鹤虱南鹤虱;小金盏花;旱莲花;醋柳果旱莲花柿蒂胡萝卜西红柿
Tcm Name2
FAN QIEHAN LIAN HUAHU LUO BONAN HE SHINAN HE SHI;XIAO JIN ZHAN HUA;HAN LIAN HUA;CU LIU GUOSHI DI
Mol2 Path
/TCM_database/2003_3d_all/1206.mol2/TCM_database/2003_3d_all/1209.mol2/TCM_database/2003_3d_all/1210.mol2/TCM_database/2007_3d_all/03208.mol2/TCM_database/2007_3d_all/03209.mol2/TCM_database/2007_3d_all/03210.mol2/TCM_database/2007_3d_all/03211.mol2/TCM_database/2007_3d_all/03212.mol2/TCM_database/2007_3d_all/03215.mol2
Reference
2, 15, 658, 660, 3483, 4737, 4982, 5048, 5255, 5507, 5508550766, 6586, 658, 5507658
Num Hdonors
0
Tcm Name En
CarrotCommon NasturtiumPersimmon Persistent Calyx TomatoWild Carrot Fruit ;FieId MarigoId ;Common Nasturtium;Seabuckthorn Fruit Wild Carrot Fruit
Drug Likeness
0.1620.192
Num Hacceptors
0
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/CCC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/CCC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CCC=C2C)(C)C)\C)\C)/C)/C)(C)CCC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C
Molecule Weight
536.96
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)CCC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)CCC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C)(C)CCC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)(C)C
Herb Alias Names
ALPHA-CAROTENE7488-99-5(+)-alpha-CaroteneCarotene(6'R)-beta,epsilon-Carotenealpha-Carotene (natural)Hi-Alpha1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene45XWE1Z69V
Molecular Weight
536.440540.470542.490
Molecular Weight
536.87536.9 g/mol
Molecule Formula
C40H56
Molecular Formula
C40H56C40H60C40H62
Molecular Formula
C40H56
Molecular Formula
C40H56
Num Rotatable Bonds
1013
Link Ingredient Id
11296.0
Fda Maximum Daily Dose (Fdamdd)
0.8350.8600.9030.9580.9680.9690.9710.993
Quantitative Estimate Of Drug Likeness（Qed）
0.1120.1200.1620.192