IngredientID 20605

Odoracin

C37H44O10

Relationship Network

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Herb: 10Ingredient: 1Target: 4Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20605
Core Entity Id: 26084
Source Entity Count: 1
Preferred Name: Odoracin
Name En
Pubchem Id: 118856196
Smiles Canonical: CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
Molecular Formula: C37H44O10
Molecular Weight: 648.7490
Inchikey: CGSGRJNIABXQJQ-CAAOHEDASA-N
Inchi: InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+
Isomeric Smiles: CCCCC/C=C/C=C/C12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
Cas Id: 60195-70-2
Ob Score: 31.8320
Mol Logp: 3.7044
Num H Donors: 3
Num H Acceptors: 10
Num Rotatable Bonds: 10
Drug Likeness: 0.1130
Polar Surface Area: 144.0000
Molecular Volume: 437.0000
Alogp: 5.0000

Names

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

Name

Odoracin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Yuanhuacin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Yuanhuacine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gnidilatidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gnidilatidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Odoracin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Odoracin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Odoracin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Odoracin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Odoracin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Yuanhuacin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Yuanhuacin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yuanhuacin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Yuanhuacin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yuanhuacin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Yuanhuacin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yuanhuacin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yuanhuacine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yuanhuacine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yuanhuacine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

gnidilatidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

yuanhuacin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

yuanhuacine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

yuanhuacine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

河朔荛花

Role

TCM_name

Source

TCMBank

Preferred

Name

油瑞香

Role

TCM_name

Source

TCMBank

Preferred

Name

芫花

Role

TCM_name

Source

TCMBank

Preferred

Name

HE SHUO YAO HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

YOU RUI XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

YUAN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lilac Daphne

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Lowdaphne Stringbush

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Oily Daphne*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

60195-70-2

Role

alias

Source

itcmdb_public

Preferred

Name

60195-70-2

Role

alias

Source

HERB_v2

Preferred

Name

61913-72-2

Role

alias

Source

TCMBank

Preferred

Name

61913-72-2

Role

alias

Source

SymMap_v2

Preferred

Name

66673-22-1

Role

alias

Source

SymMap_v2

Preferred

Name

66673-22-1

Role

alias

Source

TCMBank

Preferred

Name

AKOS040751945

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040751945

Role

alias

Source

itcmdb_public

Preferred

Name

CGSGRJNIABXQJQ-LNCIWOMLSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

CGSGRJNIABXQJQ-LNCIWOMLSA-N

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL504425

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL504425

Role

alias

Source

HERB_v2

Preferred

Name

DA-68786

Role

alias

Source

itcmdb_public

Preferred

Name

DA-68786

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90985251

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90985251

Role

alias

Source

HERB_v2

Preferred

Name

From Gnidia

Role

alias

Source

HERB_v2

Preferred

Name

From Gnidia

Role

alias

Source

itcmdb_public

Preferred

Name

GNIDIA B644130K130 ORIGIN

Role

alias

Source

itcmdb_public

Preferred

Name

GNIDIA B644130K130 ORIGIN

Role

alias

Source

HERB_v2

Preferred

Name

Gnidilatidin

Role

alias

Source

HERB_v2

Preferred

Name

Gnidilatidin

Role

alias

Source

TCMBank

Preferred

Name

Gnidilatidin

Role

alias

Source

SymMap_v2

Preferred

Name

Gnidilatidin

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N7225

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7225

Role

alias

Source

itcmdb_public

Preferred

Name

LS-145414

Role

alias

Source

SymMap_v2

Preferred

Name

LS-145414

Role

alias

Source

TCMBank

Preferred

Name

MS-30951

Role

alias

Source

itcmdb_public

Preferred

Name

MS-30951

Role

alias

Source

HERB_v2

Preferred

Name

NSC-261422

Role

alias

Source

HERB_v2

Preferred

Name

NSC-261422

Role

alias

Source

itcmdb_public

Preferred

Name

NSC270919

Role

alias

Source

TCMBank

Preferred

Name

NSC270919

Role

alias

Source

SymMap_v2

Preferred

Name

Odoracin

Role

alias

Source

SymMap_v2

Preferred

Name

Odoracin

Role

alias

Source

HERB_v2

Preferred

Name

Odoracin

Role

alias

Source

itcmdb_public

Preferred

Name

Odoracin

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15730513

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15730513

Role

alias

Source

SymMap_v2

Preferred

Name

Simplexin, 12-(benzoyloxy)-22,23,24,25-tetradehydro-, (12-beta,22E,24E)-

Role

alias

Source

SymMap_v2

Preferred

Name

Simplexin, 12-(benzoyloxy)-22,23,24,25-tetradehydro-, (12-beta,22E,24E)-

Role

alias

Source

TCMBank

Preferred

Name

Stillingia factor S(sub 6)

Role

alias

Source

TCMBank

Preferred

Name

Stillingia factor S(sub 6)

Role

alias

Source

HERB_v2

Preferred

Name

Stillingia factor S(sub 6)

Role

alias

Source

SymMap_v2

Preferred

Name

Stillingia factor S(sub 6)

Role

alias

Source

itcmdb_public

Preferred

Name

YHL-14

Role

alias

Source

itcmdb_public

Preferred

Name

YHL-14

Role

alias

Source

HERB_v2

Preferred

Name

Yuanhuacin

Role

alias

Source

HERB_v2

Preferred

Name

Yuanhuacin

Role

alias

Source

SymMap_v2

Preferred

Name

Yuanhuacin

Role

alias

Source

TCMBank

Preferred

Name

Yuanhuacin

Role

alias

Source

itcmdb_public

Preferred

Name

Yuanhuacin A

Role

alias

Source

itcmdb_public

Preferred

Name

Yuanhuacin A

Role

alias

Source

HERB_v2

Preferred

Name

Yuanhuacine

Role

alias

Source

itcmdb_public

Preferred

Name

Yuanhuacine

Role

alias

Source

HERB_v2

Preferred

Name

Yuanhuacine

Role

alias

Source

SymMap_v2

Preferred

Name

Yuanhuacine

Role

alias

Source

TCMBank

Preferred

Name

Yuanhuacium ester A

Role

alias

Source

itcmdb_public

Preferred

Name

Yuanhuacium ester A

Role

alias

Source

TCMBank

Preferred

Name

Yuanhuacium ester A

Role

alias

Source

SymMap_v2

Preferred

Name

Yuanhuacium ester A

Role

alias

Source

HERB_v2

Preferred

Name

Yuanhuatie

Role

alias

Source

TCMBank

Preferred

Name

Yuanhuatie

Role

alias

Source

SymMap_v2

Preferred

Name

Yuanhuatie

Role

alias

Source

HERB_v2

Preferred

Name

Yuanhuatie

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

YuanhuacinYuanhuacineGnidilatidinYuanhuacin a河朔荛花油瑞香芫花HE SHUO YAO HUAYOU RUI XIANGYUAN HUALilac DaphneLowdaphne StringbushOily Daphne*60195-70-261913-72-266673-22-1AKOS040751945CGSGRJNIABXQJQ-LNCIWOMLSA-NCHEMBL504425DA-68786DTXSID90985251From GnidiaGNIDIA B644130K130 ORIGINHY-N7225LS-145414MS-30951NSC-261422NSC270919SCHEMBL15730513Simplexin, 12-(benzoyloxy)-22,23,24,25-tetradehydro-, (12-beta,22E,24E)-Stillingia factor S(sub 6)YHL-14Yuanhuacium ester AYuanhuatie[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Cas

60195-70-2

Hit

C1086

Herb

HBIN028257HBIN037825HBIN048657HBIN048658HBIN048660

Npass

NPC164781NPC92598

Tcmid

1598022913232688899

Tcmsp

MOL005584

Sym Map

SMIT00371SMIT01692SMIT16975

Tcm Id

138471384813849138501385113852172032011539266365

Pub Chem

11885619612881833146159319535869153697666440205

Tcmbank

TCMBANKIN028243TCMBANKIN033619TCMBANKIN040533TCMBANKIN042501TCMBANKIN046979TCMBANKIN060870

Etcm Ingredient

OdoracinYuanhuacinyuanhuacine

Itcmdb Generated

ITX-INGREDIENT-2D8FB09E7659ITX-INGREDIENT-4881A14CF8A4ITX-INGREDIENT-B9F5B0CAC941ITX-INGREDIENT-D6D346F78A77ITX-INGREDIENT-E7BBEE8F09CF

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34?,35-,36+,37+/m1/s1

Mol Wt

648.7490000000004

Cas Id

60195-70-2

Smiles

CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO

37 Flag

C Count

Mol Log P

3.704400000000004

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

CGSGRJNIABXQJQ-CAAOHEDASA-NCGSGRJNIABXQJQ-LNCIWOMLSA-NCGSGRJNIABXQJQ-NSCQCFIPSA-N

Ob Score

31.83231.83244531.83244519

Suppress

Tcm Name

河朔荛花油瑞香芫花

Tcm Name2

HE SHUO YAO HUAYOU RUI XIANGYUAN HUA

Mol2 Path

/TCM_database/2007_3d_all/08900.mol2/TCM_database/2007_3d_all/15990.mol2/TCM_database/2007_3d_all/22929.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/yuanhuacine.mol2

Reference

1521, 28622410660, 5501, 5508

Num Hdonors

Tcm Name En

Lilac DaphneLowdaphne StringbushOily Daphne*

Num H Donors

Drug Likeness

0.113

Num Hacceptors

Isomeric Smiles

CCCCC/C=C/C=C/C12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)COCCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)COCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO

Molecule Weight

648.81

Num H Acceptors

Canonical Smiles

CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO

Herb Alias Names

From GnidiaYuanhuacineGNIDIA B644130K130 ORIGIN60195-70-2[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoateNSC-261422CGSGRJNIABXQJQ-LNCIWOMLSA-NNSC261422

Molecular Weight

648.290

Molecular Volume

437

Molecular Weight

648.29648.7 g/mol648.74

Molecule Formula

C37H44O10

Molecular Formula

C37H44O10

Molecular Formula

C37H44O10

Molecular Formula

C37H44O10

Num Rotatable Bonds

Molecular Polar Surface Area

144

Fda Maximum Daily Dose (Fdamdd)

0.9590.9810.986

Quantitative Estimate Of Drug Likeness（Qed）

0.1130.149