IngredientID 11277

Ardisianoside h

C30H48O4

Relationship Network

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11277
Core Entity Id: 15701
Source Entity Count: 1
Preferred Name: Ardisianoside h
Name En
Pubchem Id: 102401472
Smiles Canonical: CC1(CCC23C(C1)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3=O)C
Molecular Formula: C30H48O4
Molecular Weight: 1547.6450
Inchikey: WCJAQHZDGNSJBM-BNJUBNBQSA-N
Inchi: InChI=1S/C30H48O4/c1-24(2)14-15-29-20(16-24)30(34-23(29)33)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)17-22(29)32/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,26-,27+,28-,29+,30-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)O)C)C)(C)C)O
Cas Id: 932018-34-3
Ob Score: 17.2695
Mol Logp: -8.0733
Num H Donors: 2
Num H Acceptors: 37
Num Rotatable Bonds: 0
Drug Likeness: 0.0420
Polar Surface Area: 580.0000
Molecular Volume: 986.0000
Alogp: -6.0000

Names

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

Name

Ardisianoside H

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside H_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside H

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside H_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ardisianoside h

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ardisianoside h

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ardisianoside h_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ardisianoside h_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ardisianoside H

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ardisianoside H

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ardisianoside H_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

932018-34-3

Role

alias

Source

itcmdb_public

Preferred

Name

932018-34-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL374043

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL374043

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Ardisianoside H_Qt932018-34-3CHEMBL374043

Cross References

Trusted external identifiers retained for this final record.

Cas

932018-34-3

Herb

HBIN016657HBIN016658

Tcmsp

MOL011032MOL011033

Sym Map

SMIT11989SMIT11990

Pub Chem

1024014721452691416109782

Tcmbank

TCMBANKIN003175TCMBANKIN045778

Etcm Ingredient

ardisianoside H

Itcmdb Generated

ITX-INGREDIENT-0AF8E5E31A42

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-6

In Ch I

InChI=1S/C30H48O4/c1-24(2)14-15-29-20(16-24)30(34-23(29)33)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)17-22(29)32/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,26-,27+,28-,29+,30-/m0/s1InChI=1S/C70H114O37/c1-64(2)14-15-69-34(16-64)70(107-63(69)92)13-9-33-66(5)11-10-36(65(3,4)32(66)8-12-67(33,6)68(70,7)17-35(69)77)101-61-54(105-59-49(90)45(86)40(81)28(20-73)97-59)42(83)31(24-94-61)100-62-55(106-56-46(87)37(78)25(76)23-93-56)52(41(82)29(21-74)98-62)103-60-50(91)53(104-58-48(89)44(85)39(80)27(19-72)96-58)51(30(22-75)99-60)102-57-47(88)43(84)38(79)26(18-71)95-57/h25-62,71-91H,8-24H2,1-7H3/t25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,66+,67-,68+,69-,70+/m1/s1

Mol Wt

1547.645000000002472.7100000000003

Cas Id

932018-34-3

Smiles

CC1(CCC23C(C1)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3=O)C

37 Flag

C Count

Mol Log P

-8.0733000000000235.879100000000008

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

WCJAQHZDGNSJBM-BNJUBNBQSA-NYNVKKFBRPWLSCJ-KSGIOOATSA-N

Ob Score

17.26950917.269509417.277.5636077827.5636087.564

Suppress

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/ardisianoside H.mol2

Num Hdonors

221

Num H Donors

Drug Likeness

0.0420.432

Num Hacceptors

374

Isomeric Smiles

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)O)C)C)(C)C)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

Molecule Weight

1547.83472.78

Num H Acceptors

Canonical Smiles

CC1(CCC23C(C1)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)O)C)OC3=O)CCC1(CCC23C(C1)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3=O)C

Herb Alias Names

CHEMBL374043932018-34-3

Molecular Weight

1546.700

Molecular Volume

986

Molecular Weight

1547.63

Molecular Formula

C70H114O37

Molecular Formula

C70H114O37

Molecular Formula

C30H48O4C70H114O37

Num Rotatable Bonds

019

Num Rotatable Bonds

Molecular Polar Surface Area

580

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.042