Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6689
- Core Entity Id
- 10614
- Source Entity Count
- 1
- Preferred Name
- Myristic
- Name En
- Pubchem Id
- 11005
- Smiles Canonical
- CCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- DCYOADKBABEMIQ-UAUDGOHLSA-N
- Inchi
- InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)
- Isomeric Smiles
- CC1(C2CC=C(C1C2)C(=O)O)C
- Cas Id
- 544-63-8
- Ob Score
- 21.1812
- Mol Logp
- 0.1943
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2440
- Polar Surface Area
- 37.2900
- Molecular Volume
- 220.2000
- Alogp
- 5.4800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-Dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2-(3,4,5-Trihydroxyphenyl)Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Myristate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tetradecanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,7-Dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2-(3,4,5-Trihydroxyphenyl)Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-3-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7-dihydroxy-3-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myristate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myristate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myristate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myristate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myristic
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myristic
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myristic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myristic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myristic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myrtenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myrtenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myrtenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrtenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tetradecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetradecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetradecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
myrtenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tetradecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tetradecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
栝楼;当归;红花;蔓荆子;双边栝楼;干地黄;醋柳果;茵陈蒿;肉豆蔻;大车前;党参;鸡冠子;杏仁;槟榔;西欧鸢尾;槟榔;巴豆;羌活;双边栝楼;大枣;新疆藁本;补骨脂;蔓荆子;莨菪子;中国旋覆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白扁豆; 鱼腥草; 沙菀子; 肉豆蔻; 白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUA LOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dolichos lablab; Houttuynia cordata; SHA WAN ZI; Myristica fragrans; BAI MAO GEN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mongolian Snakegourd
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Tridecanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tridecanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Tridecanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-tetradecanecarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
19250-17-0
Role
alias
Source
HERB_v2
Preferred
No
Name
19250-17-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
32112-52-0
Role
alias
Source
TCMBank
Preferred
No
Name
3uev
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-01126 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
45184-05-2
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-(3,4,5-trihydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
544-63-8
Role
alias
Source
TCMBank
Preferred
No
Name
544-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
544-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-Dimethyl-2-norpinene-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
70079_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
70082_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A830197
Role
alias
Source
TCMBank
Preferred
No
Name
A830197
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1N2PSK
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15381
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002505
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50446568
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50446568
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0508624
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene-2-carboxylic acid, 6,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene-2-carboxylic acid, 6,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C06424
Role
alias
Source
TCMBank
Preferred
No
Name
C14 fatty acid
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4724
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]12-COO(-)
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]12-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:25459
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:25459
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28875
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30807
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3109439
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3109439
Role
alias
Source
HERB_v2
Preferred
No
Name
Crodacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crodacid
Role
alias
Source
HERB_v2
Preferred
No
Name
Crodacid
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20940914
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20940914
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-875-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 242-920-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 242-920-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 250-924-5
Role
alias
Source
TCMBank
Preferred
No
Name
Edenor C 14
Role
alias
Source
TCMBank
Preferred
No
Name
Emery 655
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2764
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5686
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrofol acid 1495
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrofol acid 1495
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrofol acid 1495
Role
alias
Source
HERB_v2
Preferred
No
Name
Hystrene 9014
Role
alias
Source
TCMBank
Preferred
No
Name
Kortacid 1499
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01010014
Role
alias
Source
TCMBank
Preferred
No
Name
LS-190125
Role
alias
Source
TCMBank
Preferred
No
Name
Lead dimyristate
Role
alias
Source
TCMBank
Preferred
No
Name
M3128_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
M4792_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
MYR
Role
alias
Source
TCMBank
Preferred
No
Name
MYRISTIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
MYRISTIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myristate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myristate
Role
alias
Source
HERB_v2
Preferred
No
Name
Myristic acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Myristic acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Myristic acid, pure
Role
alias
Source
TCMBank
Preferred
No
Name
Myristic acid-[9,10-3H]
Role
alias
Source
TCMBank
Preferred
No
Name
Myristinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Myrtenate
Role
alias
Source
TCMBank
Preferred
No
Name
Myrtenate
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrtenate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00091068-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091068-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 5028
Role
alias
Source
TCMBank
Preferred
No
Name
Philacid 1400
Role
alias
Source
TCMBank
Preferred
No
Name
Prifac 2942
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL136610
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL136610
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL6361658
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6361658
Role
alias
Source
HERB_v2
Preferred
No
Name
ST023797
Role
alias
Source
TCMBank
Preferred
No
Name
TUNFSRHWOTWDNC-UHFFFAOYSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetradecanoic acid (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Univol U 316S
Role
alias
Source
TCMBank
Preferred
No
Name
W276405_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W276413_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV13
Role
alias
Source
TCMBank
Preferred
No
Name
myristate
Role
alias
Source
TCMBank
Preferred
No
Name
myristic acid
Role
alias
Source
TCMBank
Preferred
No
Name
myrtenicacid
Role
alias
Source
TCMBank
Preferred
No
Name
myrtenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
myrtenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Tetradecan-1-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Tetradecan-1-oic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Tetradecan-1-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Tetradecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Tetradecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Tetradecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Tetradecoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Tetradecoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Tetradecoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-tetradecan-1-oate
Role
alias
Source
TCMBank
Preferred
No
Name
n-tetradecoate
Role
alias
Source
TCMBank
Preferred
No
Name
neo-Fat 14
Role
alias
Source
TCMBank
Preferred
No
Name
tetradecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
tetradecoate
Role
alias
Source
TCMBank
Preferred
No
Name
tetradecoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62); 2.清热药(64-64); 14.收涩药(17-17); 7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal; heat-clearing medicinal; astringent medicinal; hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15); 3.清热解毒药(30-30); 2.补阳药(22-23); 2.歛肺涩肠(8-8); 1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal; heat-clearing and detoxicating medicinal; yang-tonifying medicinal; lung-intestine astringent medicinal; blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7-Dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2-(3,4,5-Trihydroxyphenyl)ChromoneMyristateTetradecanoic AcidMyristic AcidMyrtenic Acid栝楼;当归;红花;蔓荆子;双边栝楼;干地黄;醋柳果;茵陈蒿;肉豆蔻;大车前;党参;鸡冠子;杏仁;槟榔;西欧鸢尾;槟榔;巴豆;羌活;双边栝楼;大枣;新疆藁本;补骨脂;蔓荆子;莨菪子;中国旋覆花白扁豆; 鱼腥草; 沙菀子; 肉豆蔻; 白茅根香橼Citrus medica LGUA LOUDolichos lablab; Houttuynia cordata; SHA WAN ZI; Myristica fragrans; BAI MAO GENMongolian SnakegourdXIANG YUAN1-Tridecanecarboxylic acid1-tetradecanecarboxylate19250-17-032112-52-03uev4-02-00-01126 (Beilstein Handbook Reference)45184-05-25,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one5,7-dihydroxy-3-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-(3,4,5-trihydroxyphenyl)-4-chromenone544-63-86,6-Dimethyl-2-norpinene-2-carboxylate6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-carboxylic acid6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid70079_FLUKA70082_FLUKAA830197AC1N2PSKAI3-15381AIDS002505BDBM50446568BRN 0508624Bicyclo[3.1.1]hept-2-ene-2-carboxylic acid, 6,6-dimethyl-C06424C14 fatty acidCCRIS 4724CH3-[CH2]12-COO(-)CH3-[CH2]12-COOHCHEBI:25459CHEBI:28875CHEBI:30807CHEMBL3109439CrodacidDTXSID20940914EINECS 208-875-2EINECS 242-920-7EINECS 250-924-5Edenor C 14Emery 655FEMA No. 2764HSDB 5686Hydrofol acid 1495Hystrene 9014Kortacid 1499LMFA01010014LS-190125Lead dimyristateM3128_SIGMAM4792_SIGMAMYRMyristic acid (8CI)Myristic acid (natural)Myristic acid, pureMyristic acid-[9,10-3H]MyristinsaeureMyrtenateNCGC00091068-01NCGC00091068-02NSC 5028Philacid 1400Prifac 2942SCHEMBL136610SCHEMBL6361658ST023797TUNFSRHWOTWDNC-UHFFFAOYSA-MTetradecanoateTetradecanoic acid (9CI)Univol U 316SW276405_ALDRICHW276413_ALDRICHWLN: QV13myrtenicacidmyrtenoic acidn-Tetradecan-1-oic acidn-Tetradecanoic acidn-Tetradecoic acidn-tetradecan-1-oaten-tetradecoateneo-Fat 14tetradecoatetetradecoic acid13.补虚药(60-62); 2.清热药(64-64); 14.收涩药(17-17); 7.止血药(25-26)5.理气药(22-22)qi-regulating medicinaltonifying and replenishing medicinal; heat-clearing medicinal; astringent medicinal; hemostatic medicinal1.补气药(15-15); 3.清热解毒药(30-30); 2.补阳药(22-23); 2.歛肺涩肠(8-8); 1.凉血止血药(8-9)qi-tonifying medicinal; heat-clearing and detoxicating medicinal; yang-tonifying medicinal; lung-intestine astringent medicinal; blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
45184-05-2544-63-8
Hit
C0231
Herb
HBIN011273HBIN036155HBIN036157HBIN036159HBIN036188HBIN046037
Npass
NPC113968NPC215765NPC301583NPC301585NPC96146
Tcmid
15195152122316723983254473250232938
Tcmsp
MOL001247MOL001393MOL008496
Sym Map
SMIT00100SMIT00453SMIT01967SMIT02603SMIT09779SMIT16800SMIT25557
Tcm Id
13232132331323414172141731417414175158621586316875184451844619235553
Pub Chem
110054075158534350038684095430489890615
Tcmbank
TCMBANKIN004040TCMBANKIN008101TCMBANKIN013125TCMBANKIN021988TCMBANKIN036901TCMBANKIN051756TCMBANKIN054750TCMBANKIN061029
Drug Bank
DB08231
Etcm Ingredient
Myristic acidMyrtenic acidtetradecanoic acid
Itcmdb Generated
ITX-INGREDIENT-19EC7C3D7E57ITX-INGREDIENT-216BED3784ADITX-INGREDIENT-3BA0B1D9D1F2ITX-INGREDIENT-5EEE6D81214AITX-INGREDIENT-A5A5E03720EAITX-INGREDIENT-EDA910DF2E42ITX-INGREDIENT-F412827CCFEC
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.92379
Jx
2.86717
Jy
2.91694
Bic
0.48094
Cic
2.0762
Phi
12.4047
Sic
0.48094
Log D
4.031
Sc 0
16
Sc 1
15
Sc 2
15
Type
Other ingredients
Alog P
5.48
Chi 0
12.0626
Chi 1
7.77005
Chi 2
5.71805
In Ch I
InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m1/s1
Mol Wt
166.22228.3759999999999464.3790000000001
Pmi X
11.317411.318111.3182
Cas Id
544-63-8
Energy
0.230.25
Sc 3 C
1
Sc 3 P
13
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]CC1(C2CC=C(C1C2)C(=O)[O-])CCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)OCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)[O-]
Zagreb
60
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
3.38502
Chi V 0
10.8407
Chi V 1
6.98839
Chi V 2
4.67927
C Count
14
Kappa 1
16
Kappa 2
13.0667
Kappa 3
15.0769
Mol Log P
0.19430000000000032.06344.772100000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
67.881
Chi 3 Ch
0
Dipole X
10.334710.334910.3354
Dipole Y
-0.00273-0.00296-0.00445
Dipole Z
-0.00018-0.000240.00056
Iac Mean
1.14332
In Ch Ikey
DCYOADKBABEMIQ-UAUDGOHLSA-NTUNFSRHWOTWDNC-UHFFFAOYSA-NXPHVDOXZJRTIMV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.1811726421.1811734.6227775984.6227784.62350.76950.7691625950.769163
Suppress
01
Tcm Name
栝楼;当归;红花;蔓荆子;双边栝楼;干地黄;醋柳果;茵陈蒿;肉豆蔻;大车前;党参;鸡冠子;杏仁;槟榔;西欧鸢尾;槟榔;巴豆;羌活;双边栝楼;大枣;新疆藁本;补骨脂;蔓荆子;莨菪子;中国旋覆花白扁豆; 鱼腥草; 沙菀子; 肉豆蔻; 白茅根香橼
Admet Bbb
0.937
Chi V 3 C
0.06454
Chi V 3 P
2.99419
Es Sum D O
10.259
Es Sum T N
0
E Adj Equ
127.465
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
50.3061
Jurs Rasa
0.782970.78336
Jurs Rncg
0.26679
Jurs Rncs
14.1784
Jurs Rpcg
0.88513
Jurs Rpcs
8.978899.19267
Jurs Rpsa
0.216630.21702
Jurs Sasa
493.929494.171
Jurs Tasa
386.925
Jurs Tpsa
107.004107.246
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
75.961675.998776.0009
Shadow Xz
59.918559.921159.9428
Shadow Yz
13.243313.245513.2459
Shadow Nu
6.110756.110796.11199
Tcm Name2
Citrus medica LGUA LOU
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/myristic acid.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/tetradecanoic acid.mol2; /TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/tetradecanoic acid.mol2; /TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/tetradecanoic acid.mol2; /TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/myristic acid.mol2/TCM_database/2003_3d_all/6114.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/myristic acid.mol2
Reference
2, 333, 660,4415, 5508
Chi V 3 Ch
0
Dipole Mag
10.334710.334910.3354
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
8.456
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.63
Kappa 2 Am
12.6984
Kappa 3 Am
14.7092
Num Hdonors
18
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dss C
-0.657
Es Sum S Ch3
2.247
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-413.501-413.743
Jurs Dpsa 3
52.67452.7363
Jurs Fnsa 1
0.918370.91882
Jurs Fnsa 2
-1.14202-1.14258
Jurs Fnsa 3
-0.09927-0.09931
Jurs Fpsa 1
0.081170.08162
Jurs Fpsa 2
0.023670.0238
Jurs Fpsa 3
0.007330.00745
Jurs Pnsa 1
453.836
Jurs Pnsa 2
-564.353
Jurs Pnsa 3
-49.0518
Jurs Ppsa 1
40.093440.3349
Jurs Ppsa 3
3.622223.68457
Jurs Wnsa 1
224.163224.272
Jurs Wnsa 2
-278.75-278.887
Jurs Wnsa 3
-24.2281-24.24
Jurs Wpsa 1
19.803319.9323
Jurs Wpsa 3
1.789121.82081
Num Pi Bonds
0
Tcm Name En
Dolichos lablab; Houttuynia cordata; SHA WAN ZI; Myristica fragrans; BAI MAO GENMongolian SnakegourdXIANG YUAN
Level1 Name
13.补虚药(60-62); 2.清热药(64-64); 14.收涩药(17-17); 7.止血药(25-26)5.理气药(22-22)
Level2 Name
1.补气药(15-15); 3.清热解毒药(30-30); 2.补阳药(22-23); 2.歛肺涩肠(8-8); 1.凉血止血药(8-9)
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
14.359
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
2
Num H Donors
1
Admet Alog P98
5.48
Admet Ext Ppb
2.52518
Drug Likeness
0.2440.4880.647
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
0
Es Count Dss C
1
Es Count S Ch3
1
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
112
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
5.710855.71095.71097
Shadow Xyfrac
0.695150.69551
Shadow Xzfrac
0.847750.84829
Shadow Yzfrac
0.74074
Strain Energy
1.581.6
Es Count Ss Ch2
12
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
228.209
Molecular Sasa
500.896
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.78220.782320.7827
Shadow Ylength
5.257845.257865.25806
Shadow Zlength
3.40023.400913.401
Level1 Name En
qi-regulating medicinaltonifying and replenishing medicinal; heat-clearing medicinal; astringent medicinal; hemostatic medicinal
Level2 Name En
qi-tonifying medicinal; heat-clearing and detoxicating medicinal; yang-tonifying medicinal; lung-intestine astringent medicinal; blood-cooling hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1(C2CC=C(C1C2)C(=O)O)CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Molecular Savol
425.406
Molecule Weight
166.24228.373228.42464.41
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.84935
Admet Solubility
-4.037
Canonical Smiles
CC1(C2CC=C(C1C2)C(=O)O)CCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)OCCCCCCCCCCCCCC(=O)O
Herb Alias Names
CHEMBL3109439SCHEMBL6361658BDBM504465685,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Minimized Energy
-1.35
Molecular Weight
166.100228.210456.420
Molecular Volume
220.2220.54
Molecular Weight
227.36 g/mol228.37228.371
Molecule Formula
C10H14O2C14H28O2
Num Macro Chains
0
Molecular Formula
C10H14O2C14H28O2C28H56O4
Molecular Formula
C14H27O2-C14H28O2
Molecular Formula
C10H14O2C14H28O2C21H20O12
Num Rotatable Bonds
1123
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
100.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
12
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.565
Admet Ext Hepatotoxic
-23.3587
Admet Unknown Alog P98
0
Molecular Surface Area
285.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.157
Admet Ext Ppb Applicability#Md
8.9891
Fda Maximum Daily Dose (Fdamdd)
0.0150.053
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0911
Admet Ext Ppb Applicability#Mdpvalue
0.996895
Molecular Fractional Polar Surface Area
0.13
Admet Ext Hepatotoxic Applicability#Md
5.84326
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.018664
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999994
Quantitative Estimate Of Drug Likeness（Qed）
0.4880.604