IngredientID 19982

Genkwadaphnin

C34H34O10

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Herb: 5Ingredient: 1Target: 3Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19982
Core Entity Id: 25390
Source Entity Count: 1
Preferred Name: Genkwadaphnin
Name En
Pubchem Id: 124210
Smiles Canonical: CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8
Molecular Formula: C34H34O10
Molecular Weight: 602.6360
Inchikey: QKMXESBAFIKRAD-LPHDITAFSA-N
Inchi: InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+,33+,34+/m1/s1
Isomeric Smiles: C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8
Cas Id: 55073-32-0
Ob Score: 10.0680
Mol Logp: 2.1684
Num H Donors: 3
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.2650
Polar Surface Area: 144.0000
Molecular Volume: 396.0000
Alogp: 3.0000

Names

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

Name

Genkwadaphnin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Genkwadaphnin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Genkwadaphnin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Genkwadaphnin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

genkwadaphnin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

油瑞香

Role

TCM_name

Source

TCMBank

Preferred

Name

YOU RUI XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oily Daphne*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

12-beta-(Benzoyloxy)daphnetoxin

Role

alias

Source

HERB_v2

Preferred

Name

12-beta-(Benzoyloxy)daphnetoxin

Role

alias

Source

itcmdb_public

Preferred

Name

5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

55073-32-0

Role

alias

Source

HERB_v2

Preferred

Name

55073-32-0

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 1675425

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 1675425

Role

alias

Source

HERB_v2

Preferred

Name

DA-73696

Role

alias

Source

itcmdb_public

Preferred

Name

DA-73696

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10970422

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10970422

Role

alias

Source

itcmdb_public

Preferred

Name

Daphnetoxin, 12-(benzoyloxy)-, (12beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Daphnetoxin, 12-(benzoyloxy)-, (12beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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

Role

alias

Source

itcmdb_public

Preferred

Name

12-Benzoxydaphnetoxin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

12-benzoxydaphnetoxin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

CHEMBL2376816

Role

alias

Source

HERB_v2

Preferred

Name

CS-0613420

Role

alias

Source

HERB_v2

Preferred

Name

HY-N10578

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

油瑞香YOU RUI XIANGOily Daphne*12-beta-(Benzoyloxy)daphnetoxin5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate55073-32-0BRN 1675425DA-73696DTXSID10970422Daphnetoxin, 12-(benzoyloxy)-, (12beta)-[(1R,2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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] benzoate12-BenzoxydaphnetoxinCHEMBL2376816CS-0613420HY-N10578

Cross References

Trusted external identifiers retained for this final record.

Cas

55073-32-0

Herb

HBIN027472HBIN000738

Npass

NPC254588NPC61891

Tcmid

828623456

Tcmsp

MOL005581

Sym Map

SMIT00230SMIT01759

Tcm Id

413312986129871298812989167199368

Pub Chem

12421073351913

Tcmbank

TCMBANKIN043995TCMBANKIN060295

Etcm Ingredient

genkwadaphnin

Itcmdb Generated

ITX-INGREDIENT-6BFC4F039085ITX-INGREDIENT-B44BD9F8C797ITX-INGREDIENT-CDDAF48A7A3B

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Alog P

In Ch I

InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+,33+,34+/m1/s1

Mol Wt

602.6360000000002

Cas Id

55073-32-0

Smiles

CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8

37 Flag

C Count

Mol Log P

2.168400000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

QKMXESBAFIKRAD-LPHDITAFSA-N

Ob Score

10.06810.06815748

Suppress

Tcm Name

油瑞香

Tcm Name2

YOU RUI XIANG

Mol2 Path

/TCM_database/2007_3d_all/08287.mol2

Reference

2410

Num Hdonors

Tcm Name En

Oily Daphne*

Num H Donors

Drug Likeness

0.265

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8

Molecule Weight

602.68

Num H Acceptors

Canonical Smiles

CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8

Herb Alias Names

55073-32-0[(1R,2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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] benzoate12-beta-(Benzoyloxy)daphnetoxinBRN 1675425Daphnetoxin, 12-(benzoyloxy)-, (12beta)-Daphnetoxin, 12-(benzoyloxy)-, (12-beta)-DTXSID10970422DA-736965,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate

Molecular Weight

602.220

Molecular Volume

396

Molecular Weight

603

Molecule Formula

C34H34O10|C34H35O10

Molecular Formula

C34H34O10

Molecular Formula

C34H34O10

Molecular Formula

C34H34O10

Num Rotatable Bonds

Molecular Polar Surface Area

144

Fda Maximum Daily Dose (Fdamdd)

0.975

Quantitative Estimate Of Drug Likeness（Qed）

0.265