Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 7Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15393
- Core Entity Id
- 20276
- Source Entity Count
- 1
- Preferred Name
- Crocetin
- Name En
- Pubchem Id
- 5281232
- Smiles Canonical
- CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O
- Molecular Formula
- C20H24O4
- Molecular Weight
- 328.4080
- Inchikey
- PANKHBYNKQNAHN-MQQNZMFNSA-N
- Inchi
- InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
- Isomeric Smiles
- C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
- Cas Id
- 27876-94-4
- Ob Score
- 35.2960
- Mol Logp
- 4.6094
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5040
- Polar Surface Area
- 74.5900
- Molecular Volume
- 276.1100
- Alogp
- 4.6310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crocetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Crocetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crocetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crocetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
crocetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
藏红花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
藏红花;栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA;ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gardenia jasminoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma ;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-heptaenedioate
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
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Crocetin
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-,(all-E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
27876-94-4
Role
alias
Source
TCMBank
Preferred
No
Name
27876-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
27876-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8'-Diapo-psi,psi-carotenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
8,8'-Diapo-psi,psi-carotenedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8'-Diapo-psi,psi-carotenedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8'-Diapocarotenedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8'-Diapocarotenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
8,8'-Diapocarotenedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8'-diapo-8,8'-carotenedioate
Role
alias
Source
TCMBank
Preferred
No
Name
8,8'-diapo-psi,psi-carotenedioate
Role
alias
Source
TCMBank
Preferred
No
Name
8,8'-diapocarotene-8,8'-dioate
Role
alias
Source
TCMBank
Preferred
No
Name
8,8'-diapocarotenedioate
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-073359
Role
alias
Source
TCMBank
Preferred
No
Name
C08588
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7484
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:62767
Role
alias
Source
TCMBank
Preferred
No
Name
CI 75100
Role
alias
Source
TCMBank
Preferred
No
Name
Crocetin
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 248-708-0
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01070223
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003871
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407300
Role
alias
Source
TCMBank
Preferred
No
Name
Natural yellow 6
Role
alias
Source
TCMBank
Preferred
No
Name
Natural yellow 6
Role
alias
Source
HERB_v2
Preferred
No
Name
Natural yellow 6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Transcrocetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Transcrocetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Transcrocetin [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Transcrocetin [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Transcrocetinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Transcrocetinate
Role
alias
Source
HERB_v2
Preferred
No
Name
crocetin dianion
Role
alias
Source
TCMBank
Preferred
No
Name
crocetin(2-)
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.
栀子藏红花藏红花;栀子ZANG HONG HUAZANG HONG HUA;ZHI ZIGardenia jasminoidesSaffron Crocus StigmaSaffron Crocus Stigma ;Cape Jasmine Fruit(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid.alpha.-Crocetin2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)- (8CI)2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-,(all-E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid27876-94-48,8'-Diapo-psi,psi-carotenedioic acid8,8'-Diapocarotenedioic acid8,8'-diapo-8,8'-carotenedioate8,8'-diapo-psi,psi-carotenedioate8,8'-diapocarotene-8,8'-dioate8,8'-diapocarotenedioateAIDS-073359C08588CCRIS 7484CHEBI:62767CI 75100EINECS 248-708-0LMPR01070223NCI60_003871NSC 407300Natural yellow 6TranscrocetinTranscrocetin [INN]Transcrocetinatecrocetin dianioncrocetin(2-)2.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
27876-94-4
Hit
C0741
Herb
HBIN015466HBIN021703
Npass
NPC43053
Tcmid
230214244
Tcmsp
MOL001406
Sym Map
SMIT00101SMIT14798
Tcm Id
222235441
Pub Chem
5281232
Tcmbank
TCMBANKIN021942TCMBANKIN047279TCMBANKIN051238TCMBANKIN058739
Etcm Ingredient
Crocetin
Itcmdb Generated
ITX-INGREDIENT-10204ADB19A1ITX-INGREDIENT-643B3F8A62B7ITX-INGREDIENT-928D22C8D32AITX-INGREDIENT-EE7A330C7DFF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
4.55775
Jy
4.65511
Bic
0.57107
Cic
1.72957
Phi
10.6623
Sic
0.62277
Log D
1.71
Sc 0
24
Sc 1
23
Sc 2
28
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
4.631
Chi 0
18.5352
Chi 1
11.235
Chi 2
9.79921
In Ch I
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
Mol Wt
328.4080000000001
Pmi X
46.111246.1135
Cas Id
27876-94-4
Energy
0.130.16
Sc 3 C
6
Sc 3 P
27
Smiles
C(=O)(\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(O[H])=O)O[H]C(O[H])(=O)\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(=O)O[H])/C([H])([H])[H]CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
Zagreb
102
37 Flag
37
Chi 3 C
1.71542
Chi 3 P
6.63276
Chi V 0
14.4844
Chi V 1
7.42084
Chi V 2
5.23416
C Count
20
Kappa 1
24
Kappa 2
14.199
Kappa 3
13.9424
Mol Log P
4.609400000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
103.796
Chi 3 Ch
0
Dipole X
-0.0001-0.00021
Dipole Y
-3e-057e-05
Dipole Z
-0.00041-0.00057
Iac Mean
1.32501
In Ch Ikey
PANKHBYNKQNAHN-MQQNZMFNSA-N
Is Chiral
0
Ob Score
35.29635.29636635.29636648
Suppress
0
Tcm Name
栀子藏红花藏红花;栀子
Admet Bbb
0.071
Chi V 3 C
0.71329
Chi V 3 P
2.9147
Es Sum D O
21.245
Es Sum T N
0
E Adj Equ
257.782
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
63.6005
Jurs Rasa
0.6728
Jurs Rncg
0.16253
Jurs Rncs
7.73218
Jurs Rpcg
0.46541
Jurs Rpcs
4.60883
Jurs Rpsa
0.32719
Jurs Sasa
629.662
Jurs Tasa
423.637
Jurs Tpsa
206.025
Num Atoms
24
Num Bonds
23
Num Rings
0
Shadow Xy
105.549105.551
Shadow Xz
68.535268.5386
Shadow Yz
19.012319.0142
Shadow Nu
6.974626.97545
Tcm Name2
ZANG HONG HUAZANG HONG HUA;ZHI ZI
V Adj Equ
231.373
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/栀子/structure/crocetin.mol2/TCM_database/2003_3d_all/1712.mol2/TCM_database/2007_3d_all/04245.mol2
Reference
2, 4, 6582, 4, 658, 4653, 5501
Chi V 3 Ch
0
Dipole Mag
0.000450.00057
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
17.437
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.44
Kappa 2 Am
11.9355
Kappa 3 Am
11.6668
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
17.708
Es Sum Dss C
0.69
Es Sum S Ch3
6.917
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-569.764
Jurs Dpsa 3
80.7368
Jurs Fnsa 1
0.95243
Jurs Fnsa 2
-1.92283
Jurs Fnsa 3
-0.1189
Jurs Fpsa 1
0.04756
Jurs Fpsa 2
0.02919
Jurs Fpsa 3
0.00932
Jurs Pnsa 1
599.713
Jurs Pnsa 2
-1210.73
Jurs Pnsa 3
-74.8645
Jurs Ppsa 1
29.9492
Jurs Ppsa 3
5.87231
Jurs Wnsa 1
377.616
Jurs Wnsa 2
-762.349
Jurs Wnsa 3
-47.1394
Jurs Wpsa 1
18.8579
Jurs Wpsa 3
3.69757
Num Pi Bonds
0
Tcm Name En
Gardenia jasminoidesSaffron Crocus Stigma ;Cape Jasmine FruitSaffron Crocus Stigma
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
76.232
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.631
Admet Ext Ppb
5.25102
Drug Likeness
0.504
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
10
Es Count Dss C
6
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
0
Organic Count
24
Rad Of Gyration
6.297386.29753
Shadow Xyfrac
0.62885
Shadow Xzfrac
0.84967
Shadow Yzfrac
0.79012
Strain Energy
3.193.22
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
328.167
Molecular Sasa
589.721
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.719323.7201
Shadow Ylength
7.076127.07623
Shadow Zlength
3.400513.4008
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
Molecular Savol
519.78
Molecule Weight
328.44
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.20194
Admet Solubility
-3.784
Canonical Smiles
CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
Herb Alias Names
Transcrocetin27876-94-4trans-CrocetinTranscrocetinate8,8'-Diapocarotenedioic acidNatural yellow 6Transcrocetin [INN](2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid8,8'-Diapo-psi,psi-carotenedioic acid
Minimized Energy
-3.06
Molecular Weight
328.170
Molecular Volume
276.11
Molecular Weight
328.4328.402
Molecule Formula
C20H24O4
Num Macro Chains
0
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.671
Admet Ext Hepatotoxic
-3.90502
Admet Unknown Alog P98
0
Molecular Surface Area
390.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.239
Admet Ext Ppb Applicability#Md
9.86879
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9451
Admet Ext Ppb Applicability#Mdpvalue
0.931816
Molecular Fractional Polar Surface Area
0.19
Admet Ext Hepatotoxic Applicability#Md
8.20344
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0245
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.824325
Quantitative Estimate Of Drug Likeness（Qed）
0.504