ITCMDBv1
IngredientID 8454

Rhynchophylline

C22H28N2O4

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8454
Core Entity Id
12566
Source Entity Count
1
Preferred Name
Rhynchophylline
Name En
Pubchem Id
102004527
Smiles Canonical
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
Molecular Formula
C22H28N2O4
Molecular Weight
384.4760
Inchikey
DAXYUDFNWXHGBE-KAXDATADSA-N
Inchi
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
Isomeric Smiles
CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O
Cas Id
Ob Score
12.7107
Mol Logp
2.7002
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.4910
Polar Surface Area
67.8600
Molecular Volume
313.5000
Alogp
2.1030

Names

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

Name
7-Isorhyncophylline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Isorhyncophylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Isorhyncophylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-isorhyncophylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-isorhyncophylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isorhynchophylline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isorhyncophylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isorhyncophylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorhyncophylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isorhyncophylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isorhyncophylline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhynchophylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhynchophylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhynchophylline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhynchophylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isorhynchophylline.
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isorhynchophylline.
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
rhynchophylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
华钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
钩藤;华钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU TENG;HUA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Uncaria sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sharpleaf Gambirplant;Chinese GambirpIant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(16E,20-alpha)-16,17-Didehydro-17-methoxy-2-oxo-corynoxan-16-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(16E,20-alpha)-16,17-Didehydro-17-methoxy-2-oxo-corynoxan-16-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
46BQ79VJ8D
Role
alias
Source
itcmdb_public
Preferred
No
Name
46BQ79VJ8D
Role
alias
Source
HERB_v2
Preferred
No
Name
6859-01-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6859-01-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isorhyncophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isorhyncophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
76-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
76-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
76-66-4
Role
alias
Source
TCMBank
Preferred
No
Name
7F4P99KHLJ
Role
alias
Source
HERB_v2
Preferred
No
Name
7F4P99KHLJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-7977
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX50
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402303
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:70071
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70071
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhychophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhychophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
Isorhynchophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
Isorhynchophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhyncophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
Isorhyncophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mitrinermin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mitrinermin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mitrinermine
Role
alias
Source
HERB_v2
Preferred
No
Name
Mitrinermine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 21731
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 21731
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhynchophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhynchophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhynchophylline
Role
alias
Source
TCMBank
Preferred
No
Name
Rhyncophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhyncophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhynocophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhynocophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18779880
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-46BQ79VJ8D
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-46BQ79VJ8D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7F4P99KHLJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7F4P99KHLJ
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (Z)-2-[(6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-[(3R,6'S,7'S,8'As)-6'-Ethyl-2-Keto-Spiro[Indoline-3,1'-Indolizidine]-7'-Yl]-3-Methoxy-Acrylic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Corynoxine B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-keto-spiro[indoline-3,1'-indolizidine]-7'-yl]-3-methoxy-acrylic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-2-[(3r,6's,7's,8'as)-6'-ethyl-2-keto-spiro[indoline-3,1'-indolizidine]-7'-yl]-3-methoxy-acrylic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corynoxine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
狭钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Narrow Gambirplant*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-2-[(1R,6S,7S,8aS)-6-ethyl-2'-oxo-7-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]yl]-3-methoxyprop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
17391-18-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50566313
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70070
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1909423
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0901A
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD22124999
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17531555
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL17531564
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC14686818
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-2-((3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro(1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine)-7'-yl)-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-[(1R,6S,7S,8aS)-6-ethyl-2'-oxo-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]-7-yl]-3-methoxy-prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxo-spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxy-prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-[(3S,6'S,7'S,8'As)-6'-Ethyl-2-Keto-Spiro[Indoline-3,1'-Indolizidine]-7'-Yl]-3-Methoxy-Acrylic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-keto-spiro[indoline-3,1'-indolizidine]-7'-yl]-3-methoxy-acrylic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-2-[(3s,6's,7's,8'as)-6'-ethyl-2-keto-spiro[indoline-3,1'-indolizidine]-7'-yl]-3-methoxy-acrylic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-2-[(1S,6S,7S,8aS)-6-ethyl-2'-oxo-7-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]yl]-3-methoxyprop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1443767-78-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6877-32-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70072
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1909424
Role
alias
Source
HERB_v2
Preferred
No
Name
Corynoxine
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201318329
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0901
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (E)-2-((3S,6'S,7'S,8a'S)-6'-ethyl-2-oxo-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)-3-methoxyacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(1S,6S,7S,8aS)-6-ethyl-2'-oxo-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]-7-yl]-3-methoxy-prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxo-spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxy-prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
corynoxine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大叶钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

7-IsorhyncophyllineIsorhynchophyllineIsorhyncophyllineisorhynchophylline.华钩藤钩藤;华钩藤GOU TENG;HUA GOU TENGHUA GOU TENGUncaria sinensisChinese GambirplantSharpleaf Gambirplant;Chinese GambirpIant(16E,20-alpha)-16,17-Didehydro-17-methoxy-2-oxo-corynoxan-16-carboxylic acid46BQ79VJ8D6859-01-476-66-47F4P99KHLJAC-7977AC1NSX50AKOS025402303CHEBI:70071IsorhychophyllineMitrinerminMitrinermineNSC 21731RhynchophyllinRhyncophyllineRhynocophyllineSCHEMBL18779880UNII-46BQ79VJ8DUNII-7F4P99KHLJmethyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoatemethyl (Z)-2-[(6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate(E)-2-[(3R,6'S,7'S,8'As)-6'-Ethyl-2-Keto-Spiro[Indoline-3,1'-Indolizidine]-7'-Yl]-3-Methoxy-Acrylic Acid Methyl EsterCorynoxine B狭钩藤XIA GOU TENGNarrow Gambirplant*(E)-2-[(1R,6S,7S,8aS)-6-ethyl-2'-oxo-7-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]yl]-3-methoxyprop-2-enoic acid methyl ester17391-18-3BDBM50566313CHEBI:70070CHEMBL1909423HY-N0901AMFCD22124999SCHEMBL17531555SCHEMBL17531564ZINC14686818methyl (E)-2-((3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro(1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine)-7'-yl)-3-methoxyprop-2-enoatemethyl (E)-2-[(1R,6S,7S,8aS)-6-ethyl-2'-oxo-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]-7-yl]-3-methoxy-prop-2-enoatemethyl (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxo-spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxy-prop-2-enoatemethyl (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate(E)-2-[(3S,6'S,7'S,8'As)-6'-Ethyl-2-Keto-Spiro[Indoline-3,1'-Indolizidine]-7'-Yl]-3-Methoxy-Acrylic Acid Methyl Ester(E)-2-[(1S,6S,7S,8aS)-6-ethyl-2'-oxo-7-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]yl]-3-methoxyprop-2-enoic acid methyl ester1443767-78-96877-32-3CHEBI:70072CHEMBL1909424CorynoxineDTXSID201318329HY-N0901Methyl (E)-2-((3S,6'S,7'S,8a'S)-6'-ethyl-2-oxo-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)-3-methoxyacrylatemethyl (E)-2-[(1S,6S,7S,8aS)-6-ethyl-2'-oxo-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]-7-yl]-3-methoxy-prop-2-enoatemethyl (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxo-spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxy-prop-2-enoatemethyl (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate大叶钩藤DA YE GOU TENGLargeleaf Gambirplant

Cross References

Trusted external identifiers retained for this final record.

Cas
39032-62-76859-01-476-66-477-66-46877-32-3
Hit
C0995
Herb
HBIN013301HBIN031192HBIN031193HBIN042297HBIN021578HBIN024623HBIN024624HBIN021577
Npass
NPC29726NPC97380NPC288590NPC310403NPC263709
Tcmid
116761167718811250103137741204119
Tcmsp
MOL008469MOL008471MOL008486MOL008474MOL008473
Sym Map
SMIT01466SMIT01598SMIT02495SMIT02502SMIT09756SMIT09758SMIT09770SMIT19288SMIT09761SMIT14765SMIT09760SMIT23115
Tcm Id
110123789334954635464
Pub Chem
1020045271178294801230408512455951377058011461588063000634303394830370484095184421145281408531865369778917157145491744425100914245332613610475115
Tcmbank
TCMBANKIN032877TCMBANKIN039472TCMBANKIN044262TCMBANKIN056255TCMBANKIN060756TCMBANKIN000070TCMBANKIN010683TCMBANKIN054813TCMBANKIN003592TCMBANKIN048256TCMBANKIN055511
Etcm Ingredient
7-IsorhyncophyllineIsorhynchophyllineIsorhyncophyllineRhynchophyllineisorhynchophylline.Corynoxine
Itcmdb Generated
ITX-INGREDIENT-0B97618267BFITX-INGREDIENT-261C261EEB4DITX-INGREDIENT-29655893D0B8ITX-INGREDIENT-544CB29C7AE5ITX-INGREDIENT-662A60810106ITX-INGREDIENT-6A92BF73B12DITX-INGREDIENT-7745AEBC9D85ITX-INGREDIENT-8CC37B4F1FB4ITX-INGREDIENT-EDA9BE1184E5ITX-INGREDIENT-8CBFCBED53F6ITX-INGREDIENT-A0AB5102A4A8ITX-INGREDIENT-CAB02064D58BITX-INGREDIENT-E4C92179EA85

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.06614.13753
Jx
1.648581.68483
Jy
1.71751.75549
Bic
0.780520.79423
Cic
0.669810.74124
Phi
5.11975
Sic
0.84580.86066
Log D
1.5332.062
Sc 0
28
Sc 1
31
Sc 2
46
Type
Other ingredients
Alog P
2.1032.372
Chi 0
19.8885
Chi 1
13.544413.5612
Chi 2
11.94711.947111.9948
In Ch I
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
Mol Wt
384.4760000000001
Pmi X
194.363310.803315.454
Energy
138.8154.2670.91
Sc 3 C
13
Sc 3 P
6970
Smiles
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=Oc1([H])c([C@@]2([C@@](C([H])([H])[C@@]([H])(\C(\C(OC([H])([H])[H])=O)=C([H])/OC([H])([H])[H])[C@](C([H])([H])C([H])([H])[H])([H])C3([H])[H])([H])N3C([H])([H])C2([H])[H])C(=O)N4[H])c4c([H])c([H])c1[H]c1([H])c([H])c([C@]2(C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(/OC([H])([H])[H])\C(OC([H])([H])[H])=O)C3([H])[H])[C@]23[H])C(=O)N4[H])c4c([H])c1[H]
Zagreb
154
37 Flag
37
Chi 3 C
1.897471.95864
Chi 3 P
11.18911.3125
Chi V 0
16.7345
Chi V 1
10.025610.0387
Chi V 2
8.02638.04279
C Count
22
Kappa 1
21.2404
Kappa 2
8.6257
Kappa 3
3.448973.54967
Mol Log P
2.700200000000001
N Count
2
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
105.955107.261
Chi 3 Ch
0
Dipole X
-1.58068-1.81594-7.31057
Dipole Y
-0.96112.082362.61575
Dipole Z
-1.022970.483371.56912
Iac Mean
1.47318
In Ch Ikey
DAXYUDFNWXHGBE-KAXDATADSA-NDAXYUDFNWXHGBE-VKCGGMIFSA-N
Is Chiral
0
Ob Score
12.7107155541.8225009847.3085895247.3085947.309
Suppress
01
Tcm Name
华钩藤钩藤钩藤;华钩藤
Admet Bbb
-0.507-0.59
Chi V 3 C
1.183771.18995
Chi V 3 P
6.930316.96905
Es Sum D O
25.16325.651
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
4
Hbd Count
1
Iac Total
82.4984
Jurs Rasa
0.773480.794130.80172
Jurs Rncg
0.152680.1613
Jurs Rncs
0.588940.760440.8987
Jurs Rpcg
0.336810.33789
Jurs Rpcs
2.277762.68452.77475
Jurs Rpsa
0.198270.205860.22651
Jurs Sasa
543.773556.875577.679
Jurs Tasa
435.955442.234446.823
Jurs Tpsa
107.818114.641130.856
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
100.737106.6990.6248
Shadow Xz
55.86956.423860.3158
Shadow Yz
36.851547.385155.6
Shadow Nu
1.665012.182863.3708
Tcm Name2
GOU TENG;HUA GOU TENGHUA GOU TENGUncaria sinensis
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/钩藤/Uncaria sinensis/structure/3D/isorhynchophylline..mol2/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/钩藤/Uncaria sinensis/structure/3D/rhynchophylline.mol2/TCM_database/2003_3d_all/4523.mol2/TCM_database/2007_3d_all/11680.mol2
Reference
2, 6, 660, 900, 1521, 5501900
Chi V 3 Ch
0
Dipole Mag
3.177423.222917.3893
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
0
Es Sum Ss O
10.14810.259
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3031
Kappa 2 Am
7.42643
Kappa 3 Am
2.859472.94549
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.0098.048
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.0142.052
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.5261.918
Es Sum Dss C
-0.0920.317
Es Sum S Ch3
5.0385.11
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.0943.102
Es Sum Sss N
2.4522.476
Jurs Dpsa 1
-169.407-174.781-232.297
Jurs Dpsa 3
49.013651.546656.701
Jurs Fnsa 1
0.655770.656920.70106
Jurs Fnsa 2
-1.44939-1.45196-1.57806
Jurs Fnsa 3
-0.07219-0.07279-0.07879
Jurs Fpsa 1
0.298930.343070.34422
Jurs Fpsa 2
0.279070.295990.29699
Jurs Fpsa 3
0.017950.019360.01977
Jurs Pnsa 1
356.59365.828404.988
Jurs Pnsa 2
-788.137-808.555-911.607
Jurs Pnsa 3
-39.2498-40.5343-45.512
Jurs Ppsa 1
172.691187.183191.047
Jurs Ppsa 3
11.012311.18899.76376
Jurs Wnsa 1
193.904203.72233.953
Jurs Wnsa 2
-428.568-450.264-526.616
Jurs Wnsa 3
-21.343-22.5726-26.2914
Jurs Wpsa 1
101.785106.38999.7601
Jurs Wpsa 3
5.309266.132496.46361
Num Pi Bonds
0
Tcm Name En
Chinese GambirplantGambir plant (uncaria)Sharpleaf Gambirplant;Chinese GambirpIant
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
68.624
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.2874.523
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.3970.701
Es Sum Sss Nh
0
Es Sum Ssss C
-0.501-0.54
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.1032.372
Admet Ext Ppb
-1.74406-3.34339
Drug Likeness
0.491
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
20
Organic Count
28
Rad Of Gyration
2.805712.961464.196
Shadow Xyfrac
0.599060.630260.64017
Shadow Xzfrac
0.597320.65760.6923
Shadow Yzfrac
0.643820.657320.69748
Strain Energy
113.7126.3284.43
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
384.205
Molecular Sasa
595.099
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.54113.618117.1369
Shadow Ylength
10.392511.465411.5551
Shadow Zlength
5.083926.238617.5321
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
23
Isomeric Smiles
CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=OCC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O
Molecular Savol
516.541
Molecule Weight
370.49384.46|384.52384.52
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.758731.04803
Admet Solubility
-4.039-4.239
Canonical Smiles
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
Herb Alias Names
Isorhynchophylline6859-01-4Isorhyncophylline7F4P99KHLJIsorhychophyllineCHEBI:70071UNII-7F4P99KHLJmethyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate(16E,20-alpha)-16,17-Didehydro-17-methoxy-2-oxo-corynoxan-16-carboxylic acid
Minimized Energy
40.5544.5954.37
Molecular Weight
370.190384.200
Molecular Volume
313.5316.93
Molecular Weight
384.469384.5 g/mol
Molecule Formula
C21H26N2O4|C22H28N2O4C22H28N2O4
Num Macro Chains
0
Molecular Formula
C21H26N2O4C22H28N2O4
Molecular Formula
C22H28N2O4
Molecular Formula
C22H28N2O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1466.01598.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
92.6036
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.836-4.042
Admet Ext Hepatotoxic
-10.3764-8.11875
Admet Unknown Alog P98
0
Molecular Surface Area
394.96395.65
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
01
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
67.8667.87
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.155
Admet Ext Ppb Applicability#Md
13.229913.573313.5735
Fda Maximum Daily Dose (Fdamdd)
0.9060.9070.9090.9270.931
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.669117.2542
Admet Ext Ppb Applicability#Mdpvalue
0.0006540.0006550.002479
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
11.502811.5602
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0008990.00111
Quantitative Estimate Of Drug Likeness（Qed）
0.4910.629