ITCMDBv1
IngredientID 3029

Neoandrographolide

C20H30O3

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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: 5Ingredient: 1Reference: 1Target: 14Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3029
Core Entity Id
6555
Source Entity Count
1
Preferred Name
Neoandrographolide
Name En
Pubchem Id
11666871
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(\C([H])=C([H])\C2=C([H])C([H])([H])OC2=O)C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@](C([H])([H])[H])(C([H])([H])O[C@]([H])(O[C@@]([H])(C([ H])([H])O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]1([H])O[H]
Molecular Formula
C20H30O3
Molecular Weight
318.4570
Inchikey
WKKBRRFSRMDTJB-JYBIWHBTSA-N
Inchi
InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO
Cas Id
27215-14-1
Ob Score
19.9168
Mol Logp
1.8452
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.3210
Polar Surface Area
146.0000
Molecular Volume
330.0000
Alogp
1.0000

Names

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

Name
3-[2-[(1R,4As,5R,8As)-5,8A-Dimethyl-2-Methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxymethyl]Decalin-1-Yl]Ethyl]-5H-Furan-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[2-[(1R,4As,5R,8As)-5,8A-Dimethyl-2-Methylene-5-Methylol-Decalin-1-Yl]Ethyl]-5H-Furan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[2-[(1R,4As,5R,8As)-5,8A-Dimethyl-2-Methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxymethyl]Decalin-1-Yl]Ethyl]-5H-Furan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5H-furan-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5H-furan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-5H-furan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5h-furan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5h-furan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-5h-furan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-5h-furan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoandrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoandrographolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoandrographolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoandrographolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
neoandrographolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Andrographis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-neoandrographolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
19-HYDROXY-8(17),13-LABDADIEN-16,15-OLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
19-HYDROXY-8(17),13-LABDADIEN-16,15-OLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 3-(2-((1R,4aS,5R,8aS)-decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(5H)-Furanone, 3-(2-((1R,4aS,5R,8aS)-decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
27215-14-1
Role
alias
Source
HERB_v2
Preferred
No
Name
27215-14-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,14-Dideoxyandrographolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,14-Dideoxyandrographolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-((1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)decahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-((1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)decahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-((1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-((1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-1-decalinyl]ethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-decalinyl]ethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
82209-74-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
82209-74-3
Role
alias
Source
HERB_v2
Preferred
No
Name
89M92UDM18
Role
alias
Source
itcmdb_public
Preferred
No
Name
89M92UDM18
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000667
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL518137
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518137
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80904895
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80904895
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000981
Role
alias
Source
TCMBank
Preferred
No
Name
NEOANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoandrographiside
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoandrographiside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoandrographolide
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-89M92UDM18
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-89M92UDM18
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XBY0Z806J2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XBY0Z806J2
Role
alias
Source
HERB_v2
Preferred
No
Name
XBY0Z806J2
Role
alias
Source
HERB_v2
Preferred
No
Name
XBY0Z806J2
Role
alias
Source
itcmdb_public
Preferred
No
Name
andrograpanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
andrograpanin
Role
alias
Source
HERB_v2
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Andrograpanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-{2-[(1R,4AS,5R,8AS)-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL}-5H-FURAN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
API0013559
Role
alias
Source
TCMBank
Preferred
No
Name
Andrograpanin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC31163472
Role
alias
Source
TCMBank
Preferred
No
Name
3,14-di-deoxyandrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,14-dideoxyandrographolide
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3-[2-[(1R,4As,5R,8As)-5,8A-Dimethyl-2-Methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxymethyl]Decalin-1-Yl]Ethyl]-5H-Furan-2-One3-[2-[(1R,4As,5R,8As)-5,8A-Dimethyl-2-Methylene-5-Methylol-Decalin-1-Yl]Ethyl]-5H-Furan-2-One穿心莲CHUAN XIN LIANAndrographis paniculataCommon Andrographis(-)-neoandrographolide19-HYDROXY-8(17),13-LABDADIEN-16,15-OLIDE2(5H)-Furanone, 3-(2-((1R,4aS,5R,8aS)-decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-27215-14-13,14-Dideoxyandrographolide3-(2-((1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)decahydronaphthalen-1-yl)ethyl)furan-2(5H)-one3-(2-((1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)furan-2(5H)-one3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-1-decalinyl]ethyl]-5H-furan-2-one3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5H-furan-2-one3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5H-furan-2-one3-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-decalinyl]ethyl]-5H-furan-2-one3-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethyl]-5H-furan-2-one3-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5H-furan-2-one4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one82209-74-389M92UDM18ACon1_000667CHEMBL518137DTXSID80904895MEGxp0_000981NEOANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]NeoandrographisideUNII-89M92UDM18UNII-XBY0Z806J2XBY0Z806J2andrograpanin2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal3-{2-[(1R,4AS,5R,8AS)-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL}-5H-FURAN-2-ONEAPI0013559Andrograpanin, analytical standardZINC311634723,14-di-deoxyandrographolide

Cross References

Trusted external identifiers retained for this final record.

Cas
27215-14-1
Herb
HBIN006995HBIN006996HBIN036547HBIN016006
Npass
NPC177524NPC392NPC86316
Tcmid
114915329
Tcmsp
MOL008219MOL008235
Sym Map
SMIT01525SMIT09536SMIT09551SMIT14277
Tcm Id
2392
Pub Chem
116668711601439848024
Tcmbank
TCMBANKIN005123TCMBANKIN014754TCMBANKIN050570TCMBANKIN051422TCMBANKIN043818TCMBANKIN054766
Etcm Ingredient
3-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5H-furan-2-oneNeoandrographolideAndrograpanin3,14-di-deoxyandrographolide
Itcmdb Generated
ITX-INGREDIENT-85F61169EF3EITX-INGREDIENT-AC2EE204A755ITX-INGREDIENT-C22A2562D1B6ITX-INGREDIENT-F7C394323DB2ITX-INGREDIENT-690A397EB3D8ITX-INGREDIENT-78F75E95CF99ITX-INGREDIENT-C8B791F368C7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.55119
Jx
1.77137
Jy
1.80608
Bic
0.73869
Cic
0.97237
Phi
4.54114
Sic
0.78504
Log D
4.125
Sc 0
23
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
1
Chi 0
16.6649
Chi 1
10.9047
Chi 2
10.3263
In Ch I
InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1
Mol Wt
318.4570000000001480.5980000000002
Pmi X
117.77
Cas Id
27215-14-1
Energy
24.08
Sc 3 C
13
Sc 3 P
53
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(\C([H])=C([H])\C2=C([H])C([H])([H])OC2=O)C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@](C([H])([H])[H])(C([H])([H])O[C@]([H])(O[C@@]([H])(C([ H])([H])O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]1([H])O[H]CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O[C@@]1([H])(C([H])([H])O[H])O[C@]([H])(OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([C@]([H])(C([H])([H])C([H])([H])C3=C([H])C([H])([H])OC3=O)C(=C([H])[H])C([H])([H])C4([H])[ H])(C([H])([H])[H])[C@@]24[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
126
37 Flag
37
Chi 3 C
2.35333
Chi 3 P
9.24053
Chi V 0
14.5668
Chi V 1
9.05259
Chi V 2
8.3401
C Count
26
Kappa 1
17.8112
Kappa 2
6.71883
Kappa 3
3.13278
Mol Log P
1.8452000000000014.021000000000004
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.053
Chi 3 Ch
0
Dipole X
0.55768
Dipole Y
-12.5929
Dipole Z
0.56884
Iac Mean
1.2298
In Ch Ikey
WKKBRRFSRMDTJB-JYBIWHBTSA-NYGCYRQKJYWQXHG-RDNQFMDVSA-N
Is Chiral
0
Ob Score
19.9168219.9168200719.91751.77651.77617951.77617935
Suppress
0
Tcm Name
穿心莲
Admet Bbb
0.377
Chi V 3 C
1.98754
Chi V 3 P
7.01352
Es Sum D O
11.694
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
2
Hbd Count
1
Iac Total
65.1796
Jurs Rasa
0.75123
Jurs Rncg
0.23856
Jurs Rncs
10.2756
Jurs Rpcg
0.66221
Jurs Rpcs
6.55767
Jurs Rpsa
0.24876
Jurs Sasa
504.119
Jurs Tasa
378.713
Jurs Tpsa
125.406
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
82.4404
Shadow Xz
61.0736
Shadow Yz
37.0461
Shadow Nu
2.3893
Tcm Name2
CHUAN XIN LIAN
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/neoandrographolide.mol2/TCM_database/2003_3d_all/6173.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
12.6181
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
Es Sum Ss O
5.027
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.9114
Kappa 2 Am
6.17609
Kappa 3 Am
2.82612
Num Hdonors
14
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
4.371
Es Sum Dds N
0
Es Sum Ds Ch
1.923
Es Sum Dss C
2.041
Es Sum S Ch3
4.664
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-347.127
Jurs Dpsa 3
61.2021
Jurs Fnsa 1
0.84429
Jurs Fnsa 2
-1.40069
Jurs Fnsa 3
-0.10694
Jurs Fpsa 1
0.1557
Jurs Fpsa 2
0.06786
Jurs Fpsa 3
0.01447
Jurs Pnsa 1
425.623
Jurs Pnsa 2
-706.112
Jurs Pnsa 3
-53.9057
Jurs Ppsa 1
78.496
Jurs Ppsa 3
7.29641
Jurs Wnsa 1
214.565
Jurs Wnsa 2
-355.964
Jurs Wnsa 3
-27.1749
Jurs Wpsa 1
39.5714
Jurs Wpsa 3
3.67826
Num Pi Bonds
0
Tcm Name En
Andrographis paniculataCommon Andrographis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
47.046
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
8.206
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.995
Es Sum Sss Nh
0
Es Sum Ssss C
0.241
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
5
Admet Alog P98
4.125
Admet Ext Ppb
2.48912
Drug Likeness
0.3210.629
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
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
38
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.9042
Shadow Xyfrac
0.65399
Shadow Xzfrac
0.67349
Shadow Yzfrac
0.70217
Strain Energy
7.22
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
318.219
Molecular Sasa
532.336
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7196
Shadow Ylength
8.56392
Shadow Zlength
6.1606
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)COC[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
455.61
Molecule Weight
318.5480.66
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
1.77241
Admet Solubility
-4.89
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COCC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Neoandrographolide27215-14-1Neoandrographiside(-)-neoandrographolideUNII-XBY0Z806J2XBY0Z806J2DTXSID809048953-(2-((1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)decahydronaphthalen-1-yl)ethyl)furan-2(5H)-one4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-oneNEOANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]
Minimized Energy
16.86
Molecular Weight
480.270
Molecular Volume
330
Molecular Weight
480.59495
Molecule Formula
C26H40O8
Num Macro Chains
0
Molecular Formula
C26H40O8
Molecular Formula
C26H40O8
Molecular Formula
C20H30O3C26H40O8
Num Rotatable Bonds
47
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.04
Admet Ext Hepatotoxic
-7.49625
Admet Unknown Alog P98
0
Molecular Surface Area
355
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
3
Molecular Polar Surface Area
146
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
11.1726
Fda Maximum Daily Dose (Fdamdd)
0.0380.052
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4021
Admet Ext Ppb Applicability#Mdpvalue
0.398091
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
11.2356
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0629
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002852
Quantitative Estimate Of Drug Likeness（Qed）
0.376