ITCMDBv1
IngredientID 38321

Crocin

C44H64O24

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38321
Core Entity Id
63739
Source Entity Count
1
Preferred Name
Crocin
Name En
Pubchem Id
126963628
Smiles Canonical
C([H])([H])([H])\C(\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C(O[C@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[ C@@]([H])(C([H])([H])O[H])O2)O1)=O)=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(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H]) ([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)O3)=O
Molecular Formula
C44H64O24
Molecular Weight
976.9720
Inchikey
SEBIKDIMAPSUBY-IKPIERSTSA-N
Inchi
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
Isomeric Smiles
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C
Cas Id
Ob Score
2.5440
Mol Logp
-5.2252
Num H Donors
14
Num H Acceptors
24
Num Rotatable Bonds
18
Drug Likeness
0.0350
Polar Surface Area
391.0000
Molecular Volume
621.0000
Alogp
-3.0000

Names

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

Name
13-cis-crocetin di(beta-dgentiobiosyl)ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-cis-crocetin di(beta-dgentiobiosyl)ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13-cis-crocetin di(β-Dgentiobiosyl)ester;alpha-crocin;crocin-1;crocin I;crocetin di(β-D-gentiobiosyl)ester;crocin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Crocin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crocin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crocin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Crocin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crocin I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crocin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crocin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
crocin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
crocin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
美丽番红花; 橘色毛蕊花; 水栀; 夜花; 栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI LI FAN HONG HUA; JU SE MAO RUI HUA; SHUI ZHI; YE HUA; ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gardenia jasminoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pretty Crocus; Orange Mullein; BigfIower Cape jasmine; Nightjasmine; Cape Jasmine Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL (3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-TETRAMETHYLHEXADECA-2,4,6,8,10,12,14-HEPTAENEDIOATE
Role
alias
Source
TCMBank
Preferred
No
Name
11012-59-2
Role
alias
Source
TCMBank
Preferred
No
Name
1160167-03-2
Role
alias
Source
TCMBank
Preferred
No
Name
1329-79-9
Role
alias
Source
TCMBank
Preferred
No
Name
39465-00-4
Role
alias
Source
TCMBank
Preferred
No
Name
42553-65-1
Role
alias
Source
TCMBank
Preferred
No
Name
42553-65-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
42553-65-1
Role
alias
Source
HERB_v2
Preferred
No
Name
52841-81-3
Role
alias
Source
TCMBank
Preferred
No
Name
53178-29-3
Role
alias
Source
TCMBank
Preferred
No
Name
8,8'-Diapo-psi,psi-carotenedioic acid, bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
877GWI46C2
Role
alias
Source
TCMBank
Preferred
No
Name
94238-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
94238-00-3
Role
alias
Source
TCMBank
Preferred
No
Name
94238-00-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQY8I
Role
alias
Source
TCMBank
Preferred
No
Name
AK160292
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015896765
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024462610
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040757681
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040757681
Role
alias
Source
itcmdb_public
Preferred
No
Name
All-trans-crocetin di-beta-delta-gentiobiosyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50260195
Role
alias
Source
TCMBank
Preferred
No
Name
BG00599755
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 6473367
Role
alias
Source
TCMBank
Preferred
No
Name
Bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate)
Role
alias
Source
TCMBank
Preferred
No
Name
Bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) 8,8'-diapo-psi,psi-carotenedioate
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75100
Role
alias
Source
TCMBank
Preferred
No
Name
C08589
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-42553-65-1
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 678
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7705
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:79068
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL446785
Role
alias
Source
TCMBank
Preferred
No
Name
Crocetin Di(Beta-Gentiobiosyl)Ester
Role
alias
Source
TCMBank
Preferred
No
Name
Crocetin bis(gentiobiosyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
Crocin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crocin
Role
alias
Source
HERB_v2
Preferred
No
Name
Crocin
Role
alias
Source
TCMBank
Preferred
No
Name
Crocin 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Crocin 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crocin A
Role
alias
Source
TCMBank
Preferred
No
Name
Crocin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Crocin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
CrocinI
Role
alias
Source
TCMBank
Preferred
No
Name
Crocine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crocine
Role
alias
Source
HERB_v2
Preferred
No
Name
Crocine
Role
alias
Source
TCMBank
Preferred
No
Name
DB11874
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1457
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_46172
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_81403
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7046172
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 254-465-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 255-881-6
Role
alias
Source
TCMBank
Preferred
No
Name
F32BA2H92Z
Role
alias
Source
TCMBank
Preferred
No
Name
Gardenia Yellow
Role
alias
Source
HERB_v2
Preferred
No
Name
Gardenia Yellow
Role
alias
Source
TCMBank
Preferred
No
Name
Gardenia Yellow
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 8211
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0227
Role
alias
Source
TCMBank
Preferred
No
Name
LS-190763
Role
alias
Source
TCMBank
Preferred
No
Name
LS-59589
Role
alias
Source
TCMBank
Preferred
No
Name
LS-71090
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-052-298
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-724-359
Role
alias
Source
TCMBank
Preferred
No
Name
N1653
Role
alias
Source
TCMBank
Preferred
No
Name
N1661
Role
alias
Source
TCMBank
Preferred
No
Name
N1889
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00160471-01
Role
alias
Source
TCMBank
Preferred
No
Name
Natural red 1
Role
alias
Source
TCMBank
Preferred
No
Name
Natural yellow 19
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1463936
Role
alias
Source
TCMBank
Preferred
No
Name
Saffron
Role
alias
Source
TCMBank
Preferred
No
Name
Saffron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saffron
Role
alias
Source
HERB_v2
Preferred
No
Name
Saffron (JP15)
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111837
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-877GWI46C2
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-F32BA2H92Z
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC245224178
Role
alias
Source
TCMBank
Preferred
No
Name
all-trans-Crocetin di-beta-D-gentiobiosyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Crocin
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Crocin
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Crocin
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranose, 6-O-beta-D-glucopyranosyl-, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate)
Role
alias
Source
TCMBank
Preferred
No
Name
bis(beta-D-gentiobiosyl) crocetin
Role
alias
Source
TCMBank
Preferred
No
Name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Role
alias
Source
TCMBank
Preferred
No
Name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Role
alias
Source
TCMBank
Preferred
No
Name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Role
alias
Source
TCMBank
Preferred
No
Name
crocetin di-beta-D-gentiobiose ester
Role
alias
Source
TCMBank
Preferred
No
Name
crocetin di-gentiobiose ester
Role
alias
Source
TCMBank
Preferred
No
Name
crocetin digentiobioside
Role
alias
Source
TCMBank
Preferred
No
Name
crocetin digentiobiosyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
crocetin digentiobiosyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
crocetin digentiobiosyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
crocin-1
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Crocetin di(beta-D-gentiobiosyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
trans-crocetin bis(beta-D-gentiobiosyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

13-cis-crocetin di(beta-dgentiobiosyl)ester13-cis-crocetin di(β-Dgentiobiosyl)ester;alpha-crocin;crocin-1;crocin I;crocetin di(β-D-gentiobiosyl)ester;crocinCrocin I栀子美丽番红花; 橘色毛蕊花; 水栀; 夜花; 栀子MEI LI FAN HONG HUA; JU SE MAO RUI HUA; SHUI ZHI; YE HUA; ZHI ZIGardenia jasminoidesPretty Crocus; Orange Mullein; BigfIower Cape jasmine; Nightjasmine; Cape Jasmine Fruit(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl] ester(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] ester(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL (3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-TETRAMETHYLHEXADECA-2,4,6,8,10,12,14-HEPTAENEDIOATE11012-59-21160167-03-21329-79-939465-00-442553-65-152841-81-353178-29-38,8'-Diapo-psi,psi-carotenedioic acid, bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) ester877GWI46C294238-00-3AC1NQY8IAK160292AKOS015896765AKOS024462610AKOS040757681All-trans-crocetin di-beta-delta-gentiobiosyl esterBDBM50260195BG00599755BRN 6473367Bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate)Bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) 8,8'-diapo-psi,psi-carotenedioateC.I. 75100C08589CAS-42553-65-1CCRIS 678CCRIS 7705CHEBI:79068CHEMBL446785Crocetin Di(Beta-Gentiobiosyl)EsterCrocetin bis(gentiobiosyl) esterCrocin 1Crocin ACrocinICrocineDB11874DSSTox_CID_1457DSSTox_GSID_46172DSSTox_RID_81403DTXSID7046172EINECS 254-465-1EINECS 255-881-6F32BA2H92ZGardenia YellowHSDB 8211I07-0227LS-190763LS-59589LS-71090MolPort-039-052-298MolPort-044-724-359N1653N1661N1889NCGC00160471-01Natural red 1Natural yellow 19SCHEMBL1463936SaffronSaffron (JP15)Tox21_111837UNII-877GWI46C2UNII-F32BA2H92ZZINC245224178all-trans-Crocetin di-beta-D-gentiobiosyl esteralpha-Crocinbeta-D-Glucopyranose, 6-O-beta-D-glucopyranosyl-, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate)bis(beta-D-gentiobiosyl) crocetinbis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioatebis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioatebis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioatecrocetin di-beta-D-gentiobiose estercrocetin di-gentiobiose estercrocetin digentiobiosidecrocetin digentiobiosyl estercrocin-1trans-Crocetin di(beta-D-gentiobiosyl) estertrans-crocetin bis(beta-D-gentiobiosyl) ester2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
42553-65-1
Hit
C0742
Herb
HBIN001154HBIN015467HBIN021707HBIN021714HBIN021715HBIN021721
Npass
NPC110072NPC283476
Tcmid
248343930739309402034248
Tcmsp
MOL001405MOL004556
Sym Map
SMIT00208SMIT02309SMIT03838
Tcm Id
2222454396937
Pub Chem
12696362813356257024721245351057044630212528123356841542
Tcmbank
TCMBANKIN014303TCMBANKIN052596TCMBANKIN058742
Etcm Ingredient
Crocincrocin I
Itcmdb Generated
ITX-INGREDIENT-1EE704C11440ITX-INGREDIENT-CF2866A57E7BITX-INGREDIENT-D60D234CA5B1ITX-INGREDIENT-E8AAEAB01500

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-3
In Ch I
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43?,44?/m1/s1
Mol Wt
976.9720000000005
Smiles
C([H])([H])([H])\C(\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C(O[C@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[ C@@]([H])(C([H])([H])O[H])O2)O1)=O)=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(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H]) ([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)O3)=OCC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)\C(=C([H])\C([H])=C([H])\C(=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(=O)O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)O3)\C([H])([H])[ H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
44
Mol Log P
-5.225199999999981
N Count
0
O Count
24
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SEBIKDIMAPSUBY-IKPIERSTSA-NSEBIKDIMAPSUBY-RTJKDTQDSA-N
Ob Score
2.5442.5441282482.544128;7.0615337.0615331147.062
Suppress
0
Tcm Name
栀子美丽番红花; 橘色毛蕊花; 水栀; 夜花; 栀子
Tcm Name2
MEI LI FAN HONG HUA; JU SE MAO RUI HUA; SHUI ZHI; YE HUA; ZHI ZI
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/栀子/structure/crocin.mol2/TCM_database/2003_3d_all/1714.mol2
Reference
2, 658, 4653, 5501, 5505, 5508
Num Hdonors
14
Tcm Name En
Gardenia jasminoidesPretty Crocus; Orange Mullein; BigfIower Cape jasmine; Nightjasmine; Cape Jasmine Fruit
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Num H Donors
14
Drug Likeness
0.035
Num Hacceptors
24
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Isomeric Smiles
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\CC/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C
Molecule Weight
977.08
Num H Acceptors
24
Canonical Smiles
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
crocetin digentiobiosyl ester42553-65-1AKOS040757681
Molecular Weight
976.380
Molecular Volume
621
Molecular Weight
976.96g/mol977
Molecule Formula
C44H64O24
Molecular Formula
C44H64O24
Molecular Formula
C44H64O24
Molecular Formula
C44H64O24
Num Rotatable Bonds
18
Num Rotatable Bonds
20
Molecular Polar Surface Area
391
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.035