IngredientID 20114

Gibberellin

C19H22O6

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 12Ingredient: 1Target: 12Links: 24

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20114
Core Entity Id: 25536
Source Entity Count: 1
Preferred Name: Gibberellin
Name En
Pubchem Id: 16219384
Smiles Canonical: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
Molecular Formula: C19H22O6
Molecular Weight: 346.3790
Inchikey: IXORZMNAPKEEDV-DTDXVENISA-N
Inchi: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Isomeric Smiles: C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Cas Id: 7121-55-3
Ob Score: 81.5868
Mol Logp: 1.0271
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.4840
Polar Surface Area: 104.0600
Molecular Volume: 268.9100
Alogp: 0.4420

Names

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

Name

Gibberellin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(ent-2-alpha,7-beta,13E) 2,7-Dihydroxy-3,13-clerodadien-15-oic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(ent-2alpha,7beta,13e)2,7-dihydroxy-3,13-clerodadien-15-oicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(ent-2alpha,7beta,13e)2,7-dihydroxy-3,13-clerodadien-15-oicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gibberellic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gibberellic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gibberellin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gibberellin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gibberellin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gibberellin A3

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gibberellin A3

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gibberellin A3

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gibberellin a3

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gibberellin a3

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

gibberellic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

gibberellin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

gibberellin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

QIAN NIU ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lobedleaf Pharbitis Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone

Role

alias

Source

TCMBank

Preferred

Name

(3S,3aR,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno(1,2-b)furan-4-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(3S,3aS,4S,4aS,6S,8aS,8bS,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propeno(1,2-b)furan-4-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

1405-96-5

Role

alias

Source

TCMBank

Preferred

Name

16202-20-3

Role

alias

Source

TCMBank

Preferred

Name

2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone

Role

alias

Source

TCMBank

Preferred

Name

2,4alpha,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10 beta-dicarboxylic acid 1,4alpha-lactone

Role

alias

Source

TCMBank

Preferred

Name

2beta,4aalpha,7-Trihydroxy-1beta-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone

Role

alias

Source

TCMBank

Preferred

Name

2beta,4alpha,7-Trihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone

Role

alias

Source

TCMBank

Preferred

Name

2beta,4alpha,7-Trihydroxy-1-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone

Role

alias

Source

TCMBank

Preferred

Name

36575_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

48870_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

48880_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

5-18-09-00269 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

58915-44-9

Role

alias

Source

TCMBank

Preferred

Name

63492_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

7121-55-3

Role

alias

Source

TCMBank

Preferred

Name

77-06-5

Role

alias

Source

itcmdb_public

Preferred

Name

77-06-5

Role

alias

Source

HERB_v2

Preferred

Name

ACon0_000224

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000551

Role

alias

Source

TCMBank

Preferred

Name

AI3-52922

Role

alias

Source

TCMBank

Preferred

Name

Acide gibberellique

Role

alias

Source

TCMBank

Preferred

Name

Acide gibberellique [ISO-French]

Role

alias

Source

TCMBank

Preferred

Name

Activol GA

Role

alias

Source

TCMBank

Preferred

Name

BCBcMAP01_000012

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_001067

Role

alias

Source

TCMBank

Preferred

Name

BRN 0054346

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000969

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002961

Role

alias

Source

TCMBank

Preferred

Name

Berelex

Role

alias

Source

HERB_v2

Preferred

Name

Berelex

Role

alias

Source

itcmdb_public

Preferred

Name

Brellin

Role

alias

Source

HERB_v2

Preferred

Name

Brellin

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 4820

Role

alias

Source

TCMBank

Preferred

Name

Caswell No. 467

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006244

Role

alias

Source

TCMBank

Preferred

Name

EINECS 201-001-0

Role

alias

Source

TCMBank

Preferred

Name

EPA Pesticide Chemical Code 043801

Role

alias

Source

TCMBank

Preferred

Name

G7645_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

GIBBERELLIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

GIBBERELLIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

Gib-Sol

Role

alias

Source

itcmdb_public

Preferred

Name

Gib-Sol

Role

alias

Source

HERB_v2

Preferred

Name

Gib-Tabs

Role

alias

Source

itcmdb_public

Preferred

Name

Gib-Tabs

Role

alias

Source

HERB_v2

Preferred

Name

Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone

Role

alias

Source

TCMBank

Preferred

Name

Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-

Role

alias

Source

TCMBank

Preferred

Name

Gibberellic acid GA3

Role

alias

Source

HERB_v2

Preferred

Name

Gibberellic acid GA3

Role

alias

Source

itcmdb_public

Preferred

Name

Gibberellic acid [BSI:ISO]

Role

alias

Source

TCMBank

Preferred

Name

Gibberellin

Role

alias

Source

itcmdb_public

Preferred

Name

Gibberellin

Role

alias

Source

HERB_v2

Preferred

Name

Gibberellin A3

Role

alias

Source

itcmdb_public

Preferred

Name

Gibberellin A3

Role

alias

Source

HERB_v2

Preferred

Name

Gibberellin X

Role

alias

Source

HERB_v2

Preferred

Name

Gibberellin X

Role

alias

Source

itcmdb_public

Preferred

Name

Gibefol

Role

alias

Source

TCMBank

Preferred

Name

Gibrescol

Role

alias

Source

TCMBank

Preferred

Name

HSDB 712

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001188

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001108

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003676

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006244

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002181

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001927

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001108

Role

alias

Source

TCMBank

Preferred

Name

MEGxm0_000440

Role

alias

Source

TCMBank

Preferred

Name

NCGC00091033-01

Role

alias

Source

TCMBank

Preferred

Name

NCI60_000922

Role

alias

Source

TCMBank

Preferred

Name

NSC 14190

Role

alias

Source

TCMBank

Preferred

Name

PS49_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

Pgr-iv

Role

alias

Source

TCMBank

Preferred

Name

Prestwick0_000965

Role

alias

Source

TCMBank

Preferred

Name

Prestwick1_000965

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000965

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000965

Role

alias

Source

TCMBank

Preferred

Name

Regulex

Role

alias

Source

TCMBank

Preferred

Name

Ryzup

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000136

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000302

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002890

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000148

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000311

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001301

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001444

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000027

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000628

Role

alias

Source

TCMBank

Preferred

Name

GA3

Role

preferred

Source

TCMBank

Preferred

Yes

Name

桃仁

Role

TCM_name

Source

TCMBank

Preferred

Name

Prunus persica

Role

TCM_name2

Source

TCMBank

Preferred

Name

TAO REN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(ent-2-alpha,7-beta,13E) 2,7-Dihydroxy-3,13-clerodadien-15-oic acid(ent-2alpha,7beta,13e)2,7-dihydroxy-3,13-clerodadien-15-oicacidGibberellic acidGibberellin A3QIAN NIU ZILobedleaf Pharbitis Seed(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone(3S,3aR,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno(1,2-b)furan-4-carboxylic acid(3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid(3S,3aS,4S,4aS,6S,8aS,8bS,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid(3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propeno(1,2-b)furan-4-carboxylic acid1405-96-516202-20-32,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone2,4alpha,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10 beta-dicarboxylic acid 1,4alpha-lactone2beta,4aalpha,7-Trihydroxy-1beta-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone2beta,4alpha,7-Trihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone2beta,4alpha,7-Trihydroxy-1-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone36575_RIEDEL48870_FLUKA48880_FLUKA5-18-09-00269 (Beilstein Handbook Reference)58915-44-963492_RIEDEL7121-55-377-06-5ACon0_000224ACon1_000551AI3-52922Acide gibberelliqueAcide gibberellique [ISO-French]Activol GABCBcMAP01_000012BPBio1_001067BRN 0054346BSPBio_000969BSPBio_002961BerelexBrellinCCRIS 4820Caswell No. 467DivK1c_006244EINECS 201-001-0EPA Pesticide Chemical Code 043801G7645_SIGMAGib-SolGib-TabsGibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactoneGibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-Gibberellic acid GA3Gibberellic acid [BSI:ISO]Gibberellin XGibefolGibrescolHSDB 712KBio1_001188KBio2_001108KBio2_003676KBio2_006244KBio3_002181KBioGR_001927KBioSS_001108MEGxm0_000440NCGC00091033-01NCI60_000922NSC 14190PS49_SUPELCOPgr-ivPrestwick0_000965Prestwick1_000965Prestwick2_000965Prestwick3_000965RegulexRyzupSMP1_000136SPBio_000302SPBio_002890SpecPlus_000148Spectrum2_000311Spectrum3_001301Spectrum4_001444Spectrum5_000027Spectrum_000628GA3桃仁Prunus persicaTAO REN8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

7121-55-3

Hit

C1151

Herb

HBIN025153HBIN027611HBIN027612HBIN027629

Npass

NPC216827NPC66004NPC9848

Tcmid

231283346957918371

Tcmsp

MOL005236

Sym Map

SMIT07021SMIT15535

Tcm Id

227332273440924093

Pub Chem

16219384439551446303046466756710598183304

Tcmbank

TCMBANKIN006882TCMBANKIN016361TCMBANKIN053935TCMBANKIN060063TCMBANKIN028991

Etcm Ingredient

(ent-2-alpha,7-beta,13E) 2,7-Dihydroxy-3,13-clerodadien-15-oic acidGibberellin A3gibberellinGA3

Itcmdb Generated

ITX-INGREDIENT-3238DB5E8C3DITX-INGREDIENT-5C57F2CBE914ITX-INGREDIENT-DC4C560CB2F9ITX-INGREDIENT-E6A9D4D6363FITX-INGREDIENT-F5DB60EF7516ITX-INGREDIENT-BE60E9628165ITX-INGREDIENT-D38A294A85F1

Attributes

Merged source attributes and domain-specific metadata.

3.91326

1.73763

1.79928

Bic

0.77576

Cic

0.73058

Phi

2.63109

Sic

0.84267

Log D

-1.027

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.442

Chi 0

17.9912

Chi 1

11.6171

Chi 2

12.652

In Ch I

InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13+,16-,17+,18-,19+/m0/s1

Mol Wt

346.379

Pmi X

189.897

Energy

84.15

Sc 3 C

Sc 3 P

Smiles

C1([H])=C([H])[C@@](OC2=O)([C@@]3([H])[C@]4(C([H])([H])[C@](O[H])(C(=C([H])[H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]5([H])C(=O)O[H])[C@@]5([H])[C@@]2(C([H])([H])[H])[C@@]1([H])O[H]CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O

Zagreb

162

37 Flag

Chi 3 C

3.67489

Chi 3 P

11.8844

Chi V 0

14.066

Chi V 1

8.86087

Chi V 2

8.93641

C Count

Kappa 1

17.1225

Kappa 2

4.69526

Kappa 3

1.64625

Mol Log P

1.0271

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

86.414

Chi 3 Ch

Dipole X

-4.52162

Dipole Y

4.16569

Dipole Z

-2.0168

Iac Mean

1.41995

In Ch Ikey

IXORZMNAPKEEDV-DTDXVENISA-NIXORZMNAPKEEDV-OBDJNFEBSA-N

Is Chiral

Ob Score

81.5868188781.58681981.587

Suppress

Tcm Name

牵牛子

Admet Bbb

-1.694

Chi V 3 C

2.32095

Chi V 3 P

8.12104

Es Sum D O

25.079

Es Sum T N

E Adj Equ

453.969

E Adj Mag

696.846

Hba Count

Hbd Count

Iac Total

66.7378

Jurs Rasa

0.54426

Jurs Rncg

0.16551

Jurs Rncs

6.66824

Jurs Rpcg

0.27608

Jurs Rpcs

0.40008

Jurs Rpsa

0.45573

Jurs Sasa

469.947

Jurs Tasa

255.776

Jurs Tpsa

214.17

Num Atoms

Num Bonds

Num Rings

Shadow Xy

69.7455

Shadow Xz

58.8479

Shadow Yz

42.1002

Shadow Nu

1.52857

Tcm Name2

QIAN NIU ZI

V Adj Equ

278.592

V Adj Mag

339.763

Mol2 Path

/TCM_database/2003_3d_all/3328.mol2

Reference

6, 658, 660

Chi V 3 Ch

Dipole Mag

6.47035

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

31.597

Es Sum Ss O

5.873

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

15.8793

Kappa 2 Am

4.14234

Kappa 3 Am

1.41556

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

4.023

Es Sum Dds N

Es Sum Ds Ch

3.319

Es Sum Dss C

-0.815

Es Sum S Ch3

1.62

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-422.125

Jurs Dpsa 3

82.8675

Jurs Fnsa 1

0.94911

Jurs Fnsa 2

-2.22415

Jurs Fnsa 3

-0.17009

Jurs Fpsa 1

0.05088

Jurs Fpsa 2

0.04995

Jurs Fpsa 3

0.00624

Jurs Pnsa 1

446.036

Jurs Pnsa 2

-1045.23

Jurs Pnsa 3

-79.9323

Jurs Ppsa 1

23.9111

Jurs Ppsa 3

2.93522

Jurs Wnsa 1

209.613

Jurs Wnsa 2

-491.203

Jurs Wnsa 3

-37.5639

Jurs Wpsa 1

11.2369

Jurs Wpsa 3

1.37939

Num Pi Bonds

Tcm Name En

Lobedleaf Pharbitis Seed

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Admet Psa 2 D

105.978

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

1.861

Es Sum Ss Nh2

Es Sum Sss Ch

-2.746

Es Sum Sss Nh

Es Sum Ssss C

-3.983

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.442

Admet Ext Ppb

-3.25251

Drug Likeness

0.484

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.55959

Shadow Xyfrac

0.67816

Shadow Xzfrac

0.68103

Shadow Yzfrac

0.62573

Strain Energy

12.82

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

346.142

Molecular Sasa

454.665

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.4927

Shadow Ylength

8.94868

Shadow Zlength

7.5186

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Admet Bbb Level

Isomeric Smiles

C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)OC[C@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@@]45[C@@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

Molecular Savol

397.046

Molecule Weight

346.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-8.91929

Admet Solubility

-2.416

Canonical Smiles

CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O

Minimized Energy

71.33

Molecular Weight

322.210346.140

Molecular Volume

268.91

Molecular Weight

346.37346.374346.4 g/mol

Molecule Formula

C19H22O6

Num Macro Chains

Molecular Formula

C19H22O6C19H30O4

Molecular Formula

C19H22O6

Molecular Formula

C19H22O6

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

182.865

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.451

Admet Ext Hepatotoxic

-8.14986

Admet Unknown Alog P98

Molecular Surface Area

319.84

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

104.06

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.402

Admet Ext Ppb Applicability#Md

12.4176

Fda Maximum Daily Dose (Fdamdd)

0.3720.6570.916

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.66857

Admet Ext Ppb Applicability#Mdpvalue

0.033638

Molecular Fractional Polar Surface Area

0.325

Admet Ext Hepatotoxic Applicability#Md

10.2095

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.18442

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.055995

Quantitative Estimate Of Drug Likeness（Qed）

0.4840.549