IngredientID 26775

Albanol

C34H26O8

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Herb: 5Ingredient: 1Target: 6Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26775
Core Entity Id: 32953
Source Entity Count: 1
Preferred Name: Albanol
Name En
Pubchem Id: 118701648
Smiles Canonical: CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
Molecular Formula: C34H26O8
Molecular Weight: 562.5740
Inchikey: GOBAQYCCUYZMJY-MXYUXXKOSA-N
Inchi: InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3
Isomeric Smiles: CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
Cas Id: 87085-00-5
Ob Score: 2.3800
Mol Logp: 7.0992
Num H Donors: 4
Num H Acceptors: 8
Num Rotatable Bonds: 2
Drug Likeness: 0.1440
Polar Surface Area: 133.0000
Molecular Volume: 351.0000
Alogp: 7.0000

Names

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

Name

Albanol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Albanol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Albanol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Albanol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Albanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mulberrofuran G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Mulberrofuran G

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Mulberrofuran K

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Mulberrofuran K

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Mulberrofuran g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mulberrofuran g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mulberrofuran k

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mulberrofuran k

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

mulberrofuran G

Role

preferred

Source

TCMBank

Preferred

Yes

Name

mulberrofuran K

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

奶桑

Role

TCM_name

Source

TCMBank

Preferred

Name

桑叶

Role

TCM_name

Source

TCMBank

Preferred

Name

NAI SANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

SANG YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Long-tail Mulberry*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

White Mulberry

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,9R,13R,21S)-17-(6-Hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

Role

alias

Source

HERB_v2

Preferred

Name

(1S,9R,13R,21S)-17-(6-Hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

Role

alias

Source

itcmdb_public

Preferred

Name

1-(2,4-Dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

Role

alias

Source

HERB_v2

Preferred

Name

1-(2,4-Dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

Role

alias

Source

itcmdb_public

Preferred

Name

39PXQ8D28J

Role

alias

Source

HERB_v2

Preferred

Name

39PXQ8D28J

Role

alias

Source

itcmdb_public

Preferred

Name

87085-00-5

Role

alias

Source

itcmdb_public

Preferred

Name

87085-00-5

Role

alias

Source

HERB_v2

Preferred

Name

94617-36-4

Role

alias

Source

HERB_v2

Preferred

Name

94617-36-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762074

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762074

Role

alias

Source

HERB_v2

Preferred

Name

Albanol A

Role

alias

Source

itcmdb_public

Preferred

Name

Albanol A

Role

alias

Source

HERB_v2

Preferred

Name

C08738

Role

alias

Source

HERB_v2

Preferred

Name

C08738

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL445265

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL445265

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5194791

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL5194791

Role

alias

Source

itcmdb_public

Preferred

Name

Mulberrofuran G

Role

alias

Source

HERB_v2

Preferred

Name

Mulberrofuran G

Role

alias

Source

itcmdb_public

Preferred

Name

MulberrofuranaG

Role

alias

Source

itcmdb_public

Preferred

Name

MulberrofuranaG

Role

alias

Source

HERB_v2

Preferred

Name

NSC 649229

Role

alias

Source

HERB_v2

Preferred

Name

NSC 649229

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4926236

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4926236

Role

alias

Source

itcmdb_public

Preferred

Name

SureCN14007024

Role

alias

Source

itcmdb_public

Preferred

Name

SureCN14007024

Role

alias

Source

HERB_v2

Preferred

Name

UNII-39PXQ8D28J

Role

alias

Source

HERB_v2

Preferred

Name

UNII-39PXQ8D28J

Role

alias

Source

itcmdb_public

Preferred

Name

[3aR,(+)]-1,8a,13bbeta,13calpha-Tetrahydro-6-(6-hydroxybenzofuran-2-yl)-8aalpha-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-3aalphaH-benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-4,11-diol

Role

alias

Source

HERB_v2

Preferred

Name

[3aR,(+)]-1,8a,13bbeta,13calpha-Tetrahydro-6-(6-hydroxybenzofuran-2-yl)-8aalpha-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-3aalphaH-benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-4,11-diol

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Mulberrofuran GMulberrofuran K奶桑桑叶NAI SANGSANG YELong-tail Mulberry*White Mulberry(1S,9R,13R,21S)-17-(6-Hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol1-(2,4-Dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol39PXQ8D28J87085-00-594617-36-4AKOS040762074Albanol AC08738CHEMBL445265CHEMBL5194791MulberrofuranaGNSC 649229SCHEMBL4926236SureCN14007024UNII-39PXQ8D28J[3aR,(+)]-1,8a,13bbeta,13calpha-Tetrahydro-6-(6-hydroxybenzofuran-2-yl)-8aalpha-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-3aalphaH-benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-4,11-diol

Cross References

Trusted external identifiers retained for this final record.

Cas

87085-00-5

Herb

HBIN015061HBIN035903HBIN035905

Npass

NPC160763NPC24748NPC85491

Tcmid

150361503725810

Tcmsp

MOL003842MOL008242MOL012726MOL012727

Sym Map

SMIT05855SMIT09558SMIT13460SMIT18971

Tcm Id

248752487624877

Pub Chem

11870164814334316154730941196583495296

Tcmbank

TCMBANKIN007687TCMBANKIN042064TCMBANKIN053634TCMBANKIN059965

Etcm Ingredient

AlbanolMulberrofuran Gmulberrofuran K

Itcmdb Generated

ITX-INGREDIENT-02519AF74C1FITX-INGREDIENT-344A9D462ECDITX-INGREDIENT-3894DD465BF6ITX-INGREDIENT-C3C1CA8BE876ITX-INGREDIENT-DC74131D1C5BITX-INGREDIENT-FDD82B41C65A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23?,24-,33-,34+/m0/s1InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3/t26-,27-,36-,39+/m0/s1

Mol Wt

562.5740000000004628.6770000000004

Cas Id

87085-00-5

Smiles

CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)Oc1([H])c(C([H])([H])[C@@]([H])(c2c([H])c(O[C@]3(C([H])([H])c4c(OC(C([H])([H])[H])(C([H])([H])[H])C([H])=C5[H])c5c(O[H])c([H])c4[H])[C@@]([H])([C@@]([H])(C([H])([H])C(C([H])([H])[H])=C6[H])c7c(c([H])c( O[H])c([H])c7[H])O3)[C@@]68[H])c8c(O[H])c2[H])O9)c9c([H])c(O[H])c1[H]c1([H])c(O[H])c([H])c(O[H])c([C@@]23[C@@]([H])([C@]([H])(C([H])=C(C([H])([H])[H])C4([H])[H])c(c(O[H])c([H])c(c5oc(c([H])c(O[H])c([H])c6[H])c6c5[H])c7[H])c7O2)[C@@]4([H])c8c(c([H])c(O[H])c([H])c8[H])O3 )c1[H]

37 Flag

C Count

Mol Log P

7.099200000000018.577800000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

GOBAQYCCUYZMJY-MXYUXXKOSA-NMJJWBJFYYRAYKU-RKVAXOFUSA-NMJJWBJFYYRAYKU-UHFFFAOYSA-N

Ob Score

2.382.38002763683.15783.1572272592.19392.1934357592.193436;83.157227;2.380028

Suppress

Tcm Name

奶桑桑叶

Tcm Name2

NAI SANGSANG YE

Mol2 Path

/TCM_database/2003_3d_all/268.mol2/TCM_database/2003_3d_all/6035.mol2/TCM_database/2007_3d_all/15044.mol2

Reference

1428, 25702570, 5007658

Num Hdonors

Tcm Name En

Long-tail Mulberry*White Mulberry

Num H Donors

Drug Likeness

0.144

Num Hacceptors

Isomeric Smiles

CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)OCC1=C[C@@H]2[C@@H]3C(C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)OCC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C

Molecule Weight

562.6

Num H Acceptors

Canonical Smiles

CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)OCC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C

Herb Alias Names

Mulberrofuran GAlbanol ACHEMBL445265C08738SureCN14007024

Molecular Weight

562.160644.240

Molecular Volume

351

Molecular Weight

562.57563

Molecular Formula

C34H26O8C40H36O8

Molecular Formula

C34H26O8C40H36O8

Molecular Formula

C34H26O8C39H32O8

Num Rotatable Bonds

Link Ingredient Id

5855.0

Num Rotatable Bonds

Molecular Polar Surface Area

133

Fda Maximum Daily Dose (Fdamdd)

0.9560.9620.977

Quantitative Estimate Of Drug Likeness（Qed）

0.1440.166