Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15404
- Core Entity Id
- 20289
- Source Entity Count
- 1
- Preferred Name
- Crocin-2
- Name En
- Pubchem Id
- 132399078
- Smiles Canonical
- 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)CO)O)O)O
- Molecular Formula
- C38H54O19
- Molecular Weight
- 814.8310
- Inchikey
- CZSBHMFVVLYIQQ-AKHSZGMMSA-N
- Inchi
- InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1
- Isomeric Smiles
- C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1C([C@H](C([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- 55750-84-0
- Ob Score
- 1.6510
- Mol Logp
- -3.0494
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crocin-2
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Crocin 2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Crocin 2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crocin-2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crocin-2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
crocin-2
Role
preferred
Source
TCMBank
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
1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(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
HERB_v2
Preferred
No
Name
1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(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
itcmdb_public
Preferred
No
Name
1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[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
itcmdb_public
Preferred
No
Name
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[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
HERB_v2
Preferred
No
Name
55750-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
55750-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:62771
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:62771
Role
alias
Source
HERB_v2
Preferred
No
Name
CZSBHMFVVLYIQQ-AUXQCMSZSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CZSBHMFVVLYIQQ-AUXQCMSZSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Crocetingentiobiosylglucosyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crocin 2
Role
alias
Source
TCMBank
Preferred
No
Name
Crocin 2
Role
alias
Source
HERB_v2
Preferred
No
Name
Crocin 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crocin II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crocin II
Role
alias
Source
HERB_v2
Preferred
No
Name
ZF2MOD2N6Y
Role
alias
Source
HERB_v2
Preferred
No
Name
ZF2MOD2N6Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-gentiobiosyl beta-D-glucosyl crocetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-gentiobiosyl beta-D-glucosyl crocetin
Role
alias
Source
HERB_v2
Preferred
No
Name
crocetin gentiobiosylglucosyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
tricrocin
Role
alias
Source
HERB_v2
Preferred
No
Name
tricrocin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Crocin 2藏红花ZANG HONG HUASaffron Crocus Stigma1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(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-heptaenedioate1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[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-heptaenedioate55750-84-0CHEBI:62771CZSBHMFVVLYIQQ-AUXQCMSZSA-NCrocetingentiobiosylglucosyl esterCrocin IIZF2MOD2N6Ybeta-D-gentiobiosyl beta-D-glucosyl crocetincrocetin gentiobiosylglucosyl estertricrocin
Cross References
Trusted external identifiers retained for this final record.
Cas
55750-84-0
Herb
HBIN021716HBIN021717
Npass
NPC299057
Tcmid
402044249
Tcmsp
MOL001407
Sym Map
SMIT03839SMIT23147
Pub Chem
132399078917461719940690
Tcmbank
TCMBANKIN018920TCMBANKIN058741
Etcm Ingredient
Crocin 2
Itcmdb Generated
ITX-INGREDIENT-35CFB4DD3BF0ITX-INGREDIENT-42FBF128553BITX-INGREDIENT-88F2626C1023
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27?,28+,29+,30+,31-,32-,33?,36-,37+,38+/m1/s1
Mol Wt
814.8310000000005
Cas Id
55750-84-0
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)CO)O)O)O
Mol Log P
-3.04939999999999
Version
v1,v2v2
In Ch Ikey
CZSBHMFVVLYIQQ-AKHSZGMMSA-NCZSBHMFVVLYIQQ-DRVLGOCHSA-N
Ob Score
1.6511.651031.651030134
Suppress
0
Tcm Name
藏红花
Tcm Name2
ZANG HONG HUA
Mol2 Path
/TCM_database/2007_3d_all/04250.mol2
Reference
4653
Num Hdonors
11
Tcm Name En
Saffron Crocus Stigma
Drug Likeness
0.044
Num Hacceptors
19
Isomeric Smiles
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1C([C@H](C([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecule Weight
814.92
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)CO)O)O)O
Herb Alias Names
Crocin II55750-84-0crocetin gentiobiosylglucosyl estertricrocinbeta-D-gentiobiosyl beta-D-glucosyl crocetinZF2MOD2N6YCHEBI:627711-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(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
Molecular Weight
814.330
Molecular Weight
814.82 g/mol
Molecular Formula
C38H54O19
Molecular Formula
C38H54O19
Molecular Formula
C38H54O19
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.044