Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22501
- Core Entity Id
- 28194
- Source Entity Count
- 1
- Preferred Name
- Luteanin
- Name En
- Pubchem Id
- 10143
- Smiles Canonical
- CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O
- Molecular Formula
- C20H23NO4
- Molecular Weight
- 341.4070
- Inchikey
- IQUGPRHKZNCHGC-JBACZVJFSA-N
- Inchi
- InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
- Cas Id
- 18797-79-0
- Ob Score
- 3.9950
- Mol Logp
- 2.5054
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7720
- Polar Surface Area
- 51.1600
- Molecular Volume
- 269.5900
- Alogp
- 2.1960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-Epicorynoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isocorynoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Luteanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13-Epicorynoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13-epicorynoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-epicorynoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-epicorynoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-epicorynoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
18797-79-0
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
18797-79-0
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
18797-79-0
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Artabotrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artabotrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corynoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corynoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corynoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corynoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corynoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epicorynoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epicorynoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epicorynoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocorydine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocorydine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocorydine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocorydine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocorydine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocorynoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocorynoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocorynoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocorynoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocorynoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Luteanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Luteanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
epicorynoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
延胡索(元胡);块茎紫堇;凹陷紫堇;白线薯;深黄紫堇;香鹰爪;南天竹子;有钩鹰爪;尖叶十大功劳;丽春花;澄茄子;台湾唐松草;丁克拉千金藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫花鱼灯草;苦地丁;护心胆;尖距紫堇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN HU SUO;KUAI JING ZI JIN;AO XIAN ZI JIN;BAI XIAN SHU;SHEN HUANG ZI JIN;XIANG YING ZHAO;NAN TIAN ZHU ZI;YOU GOU YING ZHAO;JIAN YE SHI DA GONG LAO;LI CHUN HUA;CHENG QIE ZI;TAI WAN TANG SONG CAO;HUANG ZI JIN ;DING KE LA QIAN JIN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZI HUA YU DENG CAO;KU DI DING;JIAN JU ZI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Incised CorydaIis;Yun Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Incised Corydalis;Bunge Corydalis;Sharpspur Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yanhusuo;Tuberous Corydalis* ;BuIbous CorydaIis;Shortstamen Stephania* ;Dark-yellow Corydalis;Fragrant TaiIgrape*;Common Nandina Fruit ;Uncinate Tailgrape*;Oregon-grape ;Corn Poppy;Mountain Spicy Tree;Taiwan Meadowrue ;Yel low Corydalis ;Dinklage Stephania*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Isocorydine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Isocorydine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-corynoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-isocorynoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-isocorynoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-tramadol(1+)
Role
alias
Source
TCMBank
Preferred
No
Name
(11S,13R,14R)-corynoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(11S,13R,14R)-corynoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,S)-tramadol(1+)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,10-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
Role
alias
Source
TCMBank
Preferred
No
Name
13-methylchelidonine
Role
alias
Source
HERB_v2
Preferred
No
Name
13-methylchelidonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Epicorynoline
Role
alias
Source
SymMap_v2
Preferred
No
Name
18797-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
18797-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
475-67-2
Role
alias
Source
TCMBank
Preferred
No
Name
475-67-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
475-67-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
5-21-06-00132 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
51151-82-7
Role
alias
Source
HERB_v2
Preferred
No
Name
51151-82-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
51151-82-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
545368_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
6a-alpha-APORPHIN-11-OL, 1,2,10-TRIMETHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
6aalpha-Aporphin-11-ol, 1,2,10-trimethoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OCG6Z
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-138466
Role
alias
Source
TCMBank
Preferred
No
Name
Aporphin-11-ol, 1,2,10-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Artabotrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Artabotrin
Role
alias
Source
TCMBank
Preferred
No
Name
Artabotrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artabotrine
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000522
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0094792
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000474
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002533
Role
alias
Source
TCMBank
Preferred
No
Name
C09549
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-475-67-2
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:75738
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4126384
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4126384
Role
alias
Source
HERB_v2
Preferred
No
Name
Chelidonine, 13-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chelidonine, 13-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chelidonine, 13-methyl-, (14beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chelidonine, 13-methyl-, (14beta)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Chelidonine, 13-methyl-, (14beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corynoline
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20121665
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20121665
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90199174
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90199174
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90199174
Role
alias
Source
SymMap_v2
Preferred
No
Name
DivK1c_006613
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0675348
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0688360
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isocorydine
Role
alias
Source
TCMBank
Preferred
No
Name
Isocorynoline
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio1_001557
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001687
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004255
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006823
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001753
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001998
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001687
Role
alias
Source
TCMBank
Preferred
No
Name
L-(+)-Isocorydine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(+)-Isocorydine
Role
alias
Source
TCMBank
Preferred
No
Name
L-(+)-Isocorydine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lindcarpine, N,O-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Luteanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteanine
Role
alias
Source
TCMBank
Preferred
No
Name
Luteanine (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016453-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016453-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142508-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 32979
Role
alias
Source
TCMBank
Preferred
No
Name
NSC645316
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000597
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000597
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000597
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000597
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_281
Role
alias
Source
TCMBank
Preferred
No
Name
S-(+)-Isocorydine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(+)-Isocorydine
Role
alias
Source
TCMBank
Preferred
No
Name
S-(+)-Isocorydine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SBB005942
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066694.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000352
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002693
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500860
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000517
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000566
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000717
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001699
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000378
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001207
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00260
Role
alias
Source
TCMBank
Preferred
No
Name
Uzokoridin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uzokoridin
Role
alias
Source
TCMBank
Preferred
No
Name
Uzokoridin
Role
alias
Source
HERB_v2
Preferred
No
Name
ZB000501
Role
alias
Source
TCMBank
Preferred
No
Name
ZQ9W3JU6N3
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZQ9W3JU6N3
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium
Role
alias
Source
TCMBank
Preferred
No
Name
[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, (5bR,6S,12bR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, (5bR,6S,12bR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Isocorydine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Isocorydine
Role
alias
Source
TCMBank
Preferred
No
Name
d-Isocorydine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
13-EpicorynolineIsocorynoline18797-79-0ArtabotrineCorynolineEpicorynolineIsocorydine延胡索(元胡);块茎紫堇;凹陷紫堇;白线薯;深黄紫堇;香鹰爪;南天竹子;有钩鹰爪;尖叶十大功劳;丽春花;澄茄子;台湾唐松草;丁克拉千金藤紫花鱼灯草;苦地丁;护心胆;尖距紫堇YAN HU SUO;KUAI JING ZI JIN;AO XIAN ZI JIN;BAI XIAN SHU;SHEN HUANG ZI JIN;XIANG YING ZHAO;NAN TIAN ZHU ZI;YOU GOU YING ZHAO;JIAN YE SHI DA GONG LAO;LI CHUN HUA;CHENG QIE ZI;TAI WAN TANG SONG CAO;HUANG ZI JIN ;DING KE LA QIAN JIN TENGZI HUA YU DENG CAO;KU DI DING;JIAN JU ZI JINIncised CorydaIis;Yun HogfennelIncised Corydalis;Bunge Corydalis;Sharpspur CorydalisYanhusuo;Tuberous Corydalis* ;BuIbous CorydaIis;Shortstamen Stephania* ;Dark-yellow Corydalis;Fragrant TaiIgrape*;Common Nandina Fruit ;Uncinate Tailgrape*;Oregon-grape ;Corn Poppy;Mountain Spicy Tree;Taiwan Meadowrue ;Yel low Corydalis ;Dinklage Stephania*(+)-Isocorydine(+)-corynoline(+)-isocorynoline(-)-tramadol(1+)(11S,13R,14R)-corynoline(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol(1S,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol(1S,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol(S,S)-tramadol(1+)1,2,10-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol13-methylchelidonine14-Epicorynoline475-67-24H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)- (9CI)5-21-06-00132 (Beilstein Handbook Reference)51151-82-7545368_ALDRICH6a-alpha-APORPHIN-11-OL, 1,2,10-TRIMETHOXY-6aalpha-Aporphin-11-ol, 1,2,10-trimethoxy- (8CI)AC1OCG6ZAIDS-138466Aporphin-11-ol, 1,2,10-trimethoxy-ArtabotrinBPBio1_000522BRN 0094792BSPBio_000474BSPBio_002533C09549CAS-475-67-2CHEBI:75738CHEMBL4126384Chelidonine, 13-methyl-Chelidonine, 13-methyl-, (14beta)-DTXCID20121665DTXSID90199174DivK1c_006613FT-0675348FT-0688360KBio1_001557KBio2_001687KBio2_004255KBio2_006823KBio3_001753KBioGR_001998KBioSS_001687L-(+)-IsocorydineLindcarpine, N,O-dimethyl-LuteanineLuteanine (VAN)NCGC00016453-01NCGC00016453-02NCGC00142508-01NSC 32979NSC645316Prestwick0_000597Prestwick1_000597Prestwick2_000597Prestwick3_000597Prestwick_281S-(+)-IsocorydineSBB005942SDCCGMLS-0066694.P001SPBio_000352SPBio_002693SPECTRUM1500860SpecPlus_000517Spectrum2_000566Spectrum3_000717Spectrum4_001699Spectrum5_000378Spectrum_001207TNP00260UzokoridinZB000501ZQ9W3JU6N3[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, (5bR,6S,12bR)-d-Isocorydine
Cross References
Trusted external identifiers retained for this final record.
Cas
18797-79-0475-67-251151-82-7
Herb
HBIN001234HBIN001452HBIN002081HBIN016917HBIN021572HBIN025323HBIN030604HBIN030611HBIN033791
Npass
NPC137918NPC202918NPC205421NPC220630NPC244968NPC270275
Tcmid
1134111343355733560541166873
Tcmsp
MOL001467MOL004198MOL008636MOL008638MOL008639MOL008640
Sym Map
SMIT00734SMIT00735SMIT03878SMIT06160SMIT09889SMIT09890SMIT16015
Tcm Id
10399178101836818369183701977820203218002180121802229892299034985466
Pub Chem
10143102428394177014217689814870456842002
Tcmbank
TCMBANKIN009463TCMBANKIN052562TCMBANKIN052573TCMBANKIN056217TCMBANKIN060065TCMBANKIN061330
Etcm Ingredient
13-epicorynolineCorynolineIsocorydineIsocorynolineepicorynoline
Itcmdb Generated
ITX-INGREDIENT-067C7A0336B5ITX-INGREDIENT-0FAD264E307BITX-INGREDIENT-12845971824FITX-INGREDIENT-39D4ECA65EFFITX-INGREDIENT-5B994658E3C7ITX-INGREDIENT-9E99BF6619BAITX-INGREDIENT-AC6376599DA0ITX-INGREDIENT-AEF13924F395ITX-INGREDIENT-B584B4C22272ITX-INGREDIENT-B9AAB6AF259AITX-INGREDIENT-D3A83DD57B23ITX-INGREDIENT-E74BF56E0F3E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.638533.717853.78346
Jx
1.49361.524252.04489
Jy
1.561141.595372.13379
Bic
0.698440.708440.74368
Cic
0.860391.037031.0619
Phi
3.015523.224884.13776
Sic
0.774080.78190.81472
Log D
1.1962.0813.269
Sc 0
252627
Sc 1
283132
Sc 2
424951
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.1962.7323.308
Chi 0
17.465917.714818.3361
Chi 1
12.100112.658813.0695
Chi 2
10.787312.235612.7905
In Ch I
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20-,21+/m0/s1InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20-,21+/m1/s1InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20-,21-/m0/s1
Mol Wt
341.4070000000001367.4010000000002
Pmi X
127.695140.67259.293
Cas Id
18797-79-0
Energy
51.2466.2796.29
Sc 3 C
111415
Sc 3 P
647679
Smiles
CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)OCN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OCc1(OC([H])([H])[H])c(O[H])c(c2c(c(c([H])c(OC([H])([H])[H])c2OC([H])([H])[H])C([H])([H])C([H])([H])N3C([H])([H])[H])[C@]3([H])C4([H])[H])c4c([H])c1[H]c1([H])c([H])c([C@@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])c(c([H])c(OC([H])([H])O2)c2c3[H])c34)[C@]4([H])N(C([H])([H])[H])C5([H])[H])c5c(OC([H])([H])O6)c16c1([H])c([H])c([C@@](C([H])([H])[H])([C@]([H])(O[H])C([H])([H])c(c([H])c(OC([H])([H])O2)c2c3[H])c34)[C@]4([H])N([H])C5([H])[H])c5c(OC([H])([H])O6)c16
Zagreb
140160166
Chi 3 C
1.700312.110962.32504
Chi 3 P
10.25511.879412.1891
Chi V 0
14.372715.049915.3199
Chi V 1
8.474428.918389.2978
Chi V 2
6.660957.546278.05001
Kappa 1
16.909517.824218.3673
Kappa 2
5.99756.247597.19727
Kappa 3
2.293622.399612.83593
Mol Log P
2.50543.170100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.05697.10997.35
Chi 3 Ch
0
Dipole X
-1.84552-1.932830.58936
Dipole Y
-0.29993-2.4207-2.66501
Dipole Z
-0.6517-0.683570.16677
Iac Mean
1.449951.499811.51943
In Ch Ikey
IQUGPRHKZNCHGC-JBACZVJFSA-NIQUGPRHKZNCHGC-NRSPTQNISA-NIQUGPRHKZNCHGC-SESVDKBCSA-NIQUGPRHKZNCHGC-TYPHKJRUSA-NQELDJEKNFOQJOY-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
3.9953.99530556330.5316306530.53234.036934.036900134.03746.0595828146.0647.43947.4394887547.439489; 3.995306; 46.059583; 30.53163155.62655.6262777655.626278
Suppress
0
Tcm Name
延胡索(元胡);块茎紫堇;凹陷紫堇;白线薯;深黄紫堇;香鹰爪;南天竹子;有钩鹰爪;尖叶十大功劳;丽春花;澄茄子;台湾唐松草;丁克拉千金藤紫花鱼灯草;云前胡紫花鱼灯草;苦地丁;护心胆;尖距紫堇
Admet Bbb
-0.257-0.5730.062
Chi V 3 C
0.899931.275891.45084
Chi V 3 P
5.505016.355956.67321
Es Sum D O
0
Es Sum T N
0
E Adj Equ
385.13456.698478.982
E Adj Mag
536.955648.242680.587
Hba Count
34
Hbd Count
12
Iac Total
68.374669.597771.9912
Jurs Rasa
0.7040.741950.87996
Jurs Rncg
0.175060.175160.18532
Jurs Rncs
4.249266.002436.19338
Jurs Rpcg
0.168430.16940.17486
Jurs Rpcs
1.224828.502288.63344
Jurs Rpsa
0.120030.258040.29599
Jurs Sasa
493.343506.13515.957
Jurs Tasa
347.315382.819445.374
Jurs Tpsa
133.137146.02960.7554
Num Atoms
252627
Num Bonds
283132
Num Rings
46
Shadow Xy
84.342186.569194.5747
Shadow Xz
44.722261.746565.1111
Shadow Yz
31.913137.911139.7185
Shadow Nu
2.314392.640672.80964
Tcm Name2
YAN HU SUO;KUAI JING ZI JIN;AO XIAN ZI JIN;BAI XIAN SHU;SHEN HUANG ZI JIN;XIANG YING ZHAO;NAN TIAN ZHU ZI;YOU GOU YING ZHAO;JIAN YE SHI DA GONG LAO;LI CHUN HUA;CHENG QIE ZI;TAI WAN TANG SONG CAO;HUANG ZI JIN ;DING KE LA QIAN JIN TENGZI HUA YU DENG CAO;KU DI DING;JIAN JU ZI JINZI HUA YU DENG CAO;YUN QIAN HU
V Adj Equ
271.958298.908312.781
V Adj Mag
325.212369.16384
Mol2 Path
/TCM_database/2003_3d_all/1664.mol2/TCM_database/2003_3d_all/4379.mol2/TCM_database/2003_3d_all/4380.mol2
Reference
6, 658, 1521, 3083, 54576, 658, 5501, 55086436
Chi V 3 Ch
0
Dipole Mag
0.681993.119763.356
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
10.86311.1711.301
Es Sum Ss O
16.66422.32822.512
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.276616.181416.6947
Kappa 2 Am
5.132275.380976.19623
Kappa 3 Am
1.897722.001182.35188
Num Hdonors
1
Num Chains
235
Num Rings3
0
Num Rings4
0
Num Rings5
02
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.9518.1148.199
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.367.627.772
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
Es Sum S Ch3
2.1284.2637.021
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
03.633
Es Sum Sss N
02.2992.376
Jurs Dpsa 1
-137.334-188.4475.90586
Jurs Dpsa 3
36.649570.431174.4434
Jurs Fnsa 1
0.494160.639180.68261
Jurs Fnsa 2
-0.95366-1.42948-1.52744
Jurs Fnsa 3
-0.05035-0.09767-0.10922
Jurs Fpsa 1
0.317380.360810.50583
Jurs Fpsa 2
0.298860.327020.33779
Jurs Fpsa 3
0.022070.038830.04168
Jurs Pnsa 1
250.112315.338352.202
Jurs Pnsa 2
-482.672-705.222-788.092
Jurs Pnsa 3
-25.4787-50.3916-53.8808
Jurs Ppsa 1
163.755178.005256.018
Jurs Ppsa 3
11.170820.039420.5627
Jurs Wnsa 1
126.589155.57181.721
Jurs Wnsa 2
-244.295-347.916-406.621
Jurs Wnsa 3
-12.8955-25.9999-26.5817
Jurs Wpsa 1
129.57884.490387.8175
Jurs Wpsa 3
10.144510.33955.65385
Num Pi Bonds
0
Tcm Name En
Incised CorydaIis;Yun Hogfennel Incised Corydalis;Bunge Corydalis;Sharpspur Corydalis Yanhusuo;Tuberous Corydalis* ;BuIbous CorydaIis;Shortstamen Stephania* ;Dark-yellow Corydalis;Fragrant TaiIgrape*;Common Nandina Fruit ;Uncinate Tailgrape*;Oregon-grape ;Corn Poppy;Mountain Spicy Tree;Taiwan Meadowrue ;Yel low Corydalis ;Dinklage Stephania*
Admet Psa 2 D
50.95859.88869.346
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
34
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.751.8322.818
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.477-0.5320.276
Es Sum Sss Nh
0
Es Sum Ssss C
-0.455-0.4640
Es Sum Ssss N
0
Nplus O Count
56
Num H Donors
12
Admet Alog P98
2.1962.7323.308
Admet Ext Ppb
-0.742242-2.00522-2.41205
Drug Likeness
0.7720.929
Es Count Aa Ch
34
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
89
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
124
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
01
Es Count Sss N
01
Es Sum Sssss P
0
Num Hacceptors
56
Num Fragments
1
Num Hydrogens
192123
Num Ring Bonds
2029
Organic Count
252627
Rad Of Gyration
2.854354.039514.07234
Shadow Xyfrac
0.58970.612650.67698
Shadow Xzfrac
0.606870.672640.69914
Shadow Yzfrac
0.620950.676420.69583
Strain Energy
40.2344.1659.34
Es Count Ss Ch2
34
Es Count Ss Nh2
0
Es Count Sss Ch
12
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
341.163353.126367.142
Molecular Sasa
519.224533.629546.412
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.406215.569315.7579
Shadow Ylength
11.96288.001958.96699
Shadow Zlength
4.771475.895966.80864
Admet Bbb Level
123
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OCC[C@@]12[C@H](CC3=CC4=C(C=C3[C@@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)OC[C@]12[C@@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)OC[C@]12[C@H](CC3=CC4=C(C=C3[C@@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)OC[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O
Molecular Savol
456.395467.813476.793
Molecule Weight
341.44353.4367.43
Num Atom Classes
252627
Num Bridge Bonds
0
Num H Acceptors
56
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.631438-3.10753-3.78956
Admet Solubility
-4.656-4.675-4.929
Canonical Smiles
CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)OCN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC
Minimized Energy
11.0122.1136.95
Molecular Weight
341.160367.140
Molecular Volume
269.59284286.06
Molecular Weight
341.4 g/mol341.401353.369367.395367.4
Molecule Formula
C20H19NO5C20H23NO4C21H21NO5
Num Macro Chains
0
Molecular Formula
C20H23NO4C21H21NO5
Molecular Formula
C20H19NO5C20H23NO4C21H21NO5
Molecular Formula
C20H23NO4C21H21NO5
Num Rotatable Bonds
03
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
252627
Num Explicit Bonds
283132
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
03
Molecular Polar Sasa
65.370171.400891.363
Num Bridge Head Atoms
0
Num Chain Assemblies
235
Num Meso Stereo Atoms
0
Molecular Solubility
-2.959-3.287-3.743
Admet Ext Hepatotoxic
-0.0037580.0850840.473775
Admet Unknown Alog P98
0
Molecular Surface Area
316.35342.96355.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
12
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
56
Molecular Polar Surface Area
51.1660.3969.18
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1190.1330.175
Admet Ext Ppb Applicability#Md
11.661611.93869.36649
Fda Maximum Daily Dose (Fdamdd)
0.8900.9530.9720.9900.993
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.745913.904914.6573
Admet Ext Ppb Applicability#Mdpvalue
0.1083090.1877710.98589
Molecular Fractional Polar Surface Area
0.1430.1760.218
Admet Ext Hepatotoxic Applicability#Md
10.025710.76019.07296
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000050.0000340.005058
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0129220.0851550.420517
Quantitative Estimate Of Drug Likeness（Qed）
0.7720.929