IngredientID 15519

Hemslonin b

C30H48O7

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15519
Core Entity Id: 20418
Source Entity Count: 1
Preferred Name: Hemslonin b
Name En
Pubchem Id: 10481797
Smiles Canonical: CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C
Molecular Formula: C30H48O7
Molecular Weight: 520.7070
Inchikey: VVBWBGOEAVGFTN-BLGDFNBKSA-N
Inchi: InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
Isomeric Smiles: C[C@@]12CC(C([C@]1(CC(=O)[C@@]3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O
Cas Id
Ob Score
Mol Logp: 2.9443
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.3520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cucurbitacin ii b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin ii b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dihydrocucurbitacin f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dihydrocucurbitacin f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hemslonin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hemslonin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hemslonin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cucurbitacin ii b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

dihydrocucurbitacin f

Role

preferred

Source

TCMBank

Preferred

Yes

Name

古蔺雪胆

Role

TCM_name

Source

TCMBank

Preferred

Name

GU LIN XUE DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Gulin Hemsleya

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3aS,3bS,7S,8S,9aR,9bR,11aR)-1-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8-trihydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,11H-cyclopenta[a]phenanthren-10-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3aS,3bS,7S,8S,9aR,9bR,11aR)-1-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8-trihydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,11H-cyclopenta[a]phenanthren-10-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,8S,9R,10R,13R,14S,16R)-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,8S,9R,10R,13R,14S,16R)-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Role

alias

Source

itcmdb_public

Preferred

Name

19-Norlanost-5-ene-11,22-dione, 2,3,16,20,25-pentahydroxy-9-methyl-, (2beta,3alpha,9beta,10alpha,16alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

19-Norlanost-5-ene-11,22-dione, 2,3,16,20,25-pentahydroxy-9-methyl-, (2beta,3alpha,9beta,10alpha,16alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

23,24-Dihydrocucurbitacin F

Role

alias

Source

HERB_v2

Preferred

Name

23,24-Dihydrocucurbitacin F

Role

alias

Source

itcmdb_public

Preferred

Name

25-Deacetyl Hemslecin A

Role

alias

Source

HERB_v2

Preferred

Name

25-Deacetyl Hemslecin A

Role

alias

Source

itcmdb_public

Preferred

Name

50298-90-3

Role

alias

Source

HERB_v2

Preferred

Name

50298-90-3

Role

alias

Source

itcmdb_public

Preferred

Name

9-Methyl-2,3,16,20,25-pentahydroxy-19-norlanosta-5-ene-11,22-dione, (2.beta.,3.alpha.,9.beta.,10.alpha.,16.alpha.)

Role

alias

Source

HERB_v2

Preferred

Name

9-Methyl-2,3,16,20,25-pentahydroxy-19-norlanosta-5-ene-11,22-dione, (2.beta.,3.alpha.,9.beta.,10.alpha.,16.alpha.)

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS015897123

Role

alias

Source

HERB_v2

Preferred

Name

AKOS015897123

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 7544

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 7544

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL422755

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL422755

Role

alias

Source

HERB_v2

Preferred

Name

Cucurbitacin ?b

Role

alias

Source

itcmdb_public

Preferred

Name

Cucurbitacin ?b

Role

alias

Source

HERB_v2

Preferred

Name

Cucurbitacin IIb

Role

alias

Source

HERB_v2

Preferred

Name

Cucurbitacin IIb

Role

alias

Source

itcmdb_public

Preferred

Name

Curcubitacin Iib

Role

alias

Source

itcmdb_public

Preferred

Name

Curcubitacin Iib

Role

alias

Source

HERB_v2

Preferred

Name

Curcurbitacin Iib

Role

alias

Source

itcmdb_public

Preferred

Name

Curcurbitacin Iib

Role

alias

Source

HERB_v2

Preferred

Name

MFCD02752610

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD02752610

Role

alias

Source

HERB_v2

Preferred

Name

Cucurbitacin p

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cucurbitacin p

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(10alpha)-2alpha,3alpha,16alpha,20,25-Pentahydroxy-9beta-methyl-19-norlanost-5-ene-11,22-dione

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Role

alias

Source

itcmdb_public

Preferred

Name

25383-26-0

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3951

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID30282731

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30331637

Role

alias

Source

HERB_v2

Preferred

Name

LMST01010114

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL10307359

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Cucurbitacin ii bDihydrocucurbitacin f古蔺雪胆GU LIN XUE DANGulin Hemsleya(2R,3aS,3bS,7S,8S,9aR,9bR,11aR)-1-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8-trihydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,11H-cyclopenta[a]phenanthren-10-one(2S,3S,8S,9R,10R,13R,14S,16R)-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one19-Norlanost-5-ene-11,22-dione, 2,3,16,20,25-pentahydroxy-9-methyl-, (2beta,3alpha,9beta,10alpha,16alpha)-23,24-Dihydrocucurbitacin F25-Deacetyl Hemslecin A50298-90-39-Methyl-2,3,16,20,25-pentahydroxy-19-norlanosta-5-ene-11,22-dione, (2.beta.,3.alpha.,9.beta.,10.alpha.,16.alpha.)AKOS015897123CCRIS 7544CHEMBL422755Cucurbitacin ?bCucurbitacin IIbCurcubitacin IibCurcurbitacin IibMFCD02752610Cucurbitacin p(10alpha)-2alpha,3alpha,16alpha,20,25-Pentahydroxy-9beta-methyl-19-norlanost-5-ene-11,22-dione(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one25383-26-0CHEBI:3951DTXCID30282731DTXSID30331637LMST01010114SCHEMBL10307359

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021857HBIN023856HBIN029024HBIN021864

Npass

NPC191892

Tcmid

55749357

Tcm Id

222445404222495399

Pub Chem

1048179714570601772421441822

Tcmbank

TCMBANKIN006002TCMBANKIN022118TCMBANKIN023341TCMBANKIN059456TCMBANKIN026369

Itcmdb Generated

ITX-INGREDIENT-21FFE8ED617F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23?,24-,27+,28-,29+,30+/m1/s1InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17?,18?,19?,20?,23?,24?,27-,28+,29-,30-/m0/s1

Mol Wt

520.7070000000003

Smiles

CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C

Mol Log P

2.944300000000002

In Ch Ikey

VVBWBGOEAVGFTN-BLGDFNBKSA-NVVBWBGOEAVGFTN-LPQIEKFGSA-NVVBWBGOEAVGFTN-QOKFNIOQSA-N

Tcm Name

古蔺雪胆

Tcm Name2

GU LIN XUE DAN

Mol2 Path

/TCM_database/2007_3d_all/09358.mol2

Reference

2484

Num Hdonors

Tcm Name En

Gulin Hemsleya

Drug Likeness

0.352

Num Hacceptors

Isomeric Smiles

C[C@@]12CC(C([C@]1(CC(=O)[C@@]3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)OC[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)OC[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O

Canonical Smiles

CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C

Herb Alias Names

Cucurbitacin IIbCurcubitacin Iib

Molecular Weight

520.7 g/mol

Molecular Formula

C30H48O7

Molecular Formula

C30H48O7

Num Rotatable Bonds