IngredientID 33523

Soladulcidin

C27H45NO2

Relationship Network

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33523
Core Entity Id: 40452
Source Entity Count: 1
Preferred Name: Soladulcidin
Name En
Pubchem Id: 138319268
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]2([H])[C@@]([H])(O[C@]3(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])N3[H])[C@]2(C( [H])([H])[H])[H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H45NO2
Molecular Weight: 415.6620
Inchikey: XYNPYHXGMWJBLV-MFRNJXNGSA-N
Inchi: InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
Cas Id: 511-98-8
Ob Score: 17.0820
Mol Logp: 5.3668
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.5590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Soladulcidin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Soladulcidine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Soladulcidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Soladulcidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Soladulcidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Soladulcidin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Soladulcidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Soladulcidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Soladulcidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Soladulcidine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Soladulcidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Solandulcidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Solandulcidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Solandulcidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Solandulcidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

soladulcidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

千年不烂心; 白毛藤

Role

TCM_name

Source

TCMBank

Preferred

Name

白毛藤; 千年不烂心

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI MAO TENG; QIAN NIAN BU LAN XIN

Role

TCM_name2

Source

TCMBank

Preferred

Name

QIAN NIAN BU LAN XIN; BAI MAO TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bitter Nightshade Fruit; Bittersweet

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Bittersweet; Bitter Nightshade Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol

Role

alias

Source

HERB_v2

Preferred

Name

5.alpha.-Solasodan-3.beta.-ol

Role

alias

Source

TCMBank

Preferred

Name

5.alpha.-Tomatidan-3.beta.-ol

Role

alias

Source

HERB_v2

Preferred

Name

5.alpha.-Tomatidan-3.beta.-ol

Role

alias

Source

itcmdb_public

Preferred

Name

511-98-8

Role

alias

Source

HERB_v2

Preferred

Name

511-98-8

Role

alias

Source

TCMBank

Preferred

Name

511-98-8

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1998601

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1998601

Role

alias

Source

HERB_v2

Preferred

Name

MLS000738077

Role

alias

Source

HERB_v2

Preferred

Name

MLS000738077

Role

alias

Source

itcmdb_public

Preferred

Name

Megacarpidin

Role

alias

Source

TCMBank

Preferred

Name

Megacarpidin

Role

alias

Source

HERB_v2

Preferred

Name

Megacarpidin

Role

alias

Source

itcmdb_public

Preferred

Name

Megacarpidine

Role

alias

Source

HERB_v2

Preferred

Name

Megacarpidine

Role

alias

Source

itcmdb_public

Preferred

Name

Megacarpidine

Role

alias

Source

TCMBank

Preferred

Name

NCI60_002244

Role

alias

Source

HERB_v2

Preferred

Name

NCI60_002244

Role

alias

Source

itcmdb_public

Preferred

Name

NCI60_041808

Role

alias

Source

TCMBank

Preferred

Name

NSC27592

Role

alias

Source

itcmdb_public

Preferred

Name

NSC27592

Role

alias

Source

HERB_v2

Preferred

Name

NSC82181

Role

alias

Source

HERB_v2

Preferred

Name

NSC82181

Role

alias

Source

itcmdb_public

Preferred

Name

NSC82181

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1746832

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1746832

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000393749

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000393749

Role

alias

Source

HERB_v2

Preferred

Name

SOLADULCIDINE

Role

alias

Source

TCMBank

Preferred

Name

SOLADULCIDINE

Role

alias

Source

itcmdb_public

Preferred

Name

SOLADULCIDINE

Role

alias

Source

HERB_v2

Preferred

Name

STOCK1N-50209

Role

alias

Source

TCMBank

Preferred

Name

Soladulcidin

Role

alias

Source

itcmdb_public

Preferred

Name

Soladulcidin

Role

alias

Source

HERB_v2

Preferred

Name

Soladulcidine tetraoside

Role

alias

Source

itcmdb_public

Preferred

Name

Soladulcidine tetraoside

Role

alias

Source

HERB_v2

Preferred

Name

Solandulcidine

Role

alias

Source

TCMBank

Preferred

Name

Spirosolan-3-ol, (3.beta.,5.alpha.,22.alpha.,25R)-

Role

alias

Source

TCMBank

Preferred

Name

Spirosolan-3-ol, (3b,5a,22a,25R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Spirosolan-3-ol, (3b,5a,22a,25R)-

Role

alias

Source

HERB_v2

Preferred

Name

Spirosolan-3-ol,5.alpha.,22.beta.,25S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Spirosolan-3-ol,5.alpha.,22.beta.,25S)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

SoladulcidineSolandulcidine千年不烂心; 白毛藤白毛藤; 千年不烂心BAI MAO TENG; QIAN NIAN BU LAN XINQIAN NIAN BU LAN XIN; BAI MAO TENGBitter Nightshade Fruit; BittersweetBittersweet; Bitter Nightshade Fruit(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol5.alpha.-Solasodan-3.beta.-ol5.alpha.-Tomatidan-3.beta.-ol511-98-8CHEMBL1998601MLS000738077MegacarpidinMegacarpidineNCI60_002244NCI60_041808NSC27592NSC82181SCHEMBL1746832SMR000393749STOCK1N-50209Soladulcidine tetraosideSpirosolan-3-ol, (3.beta.,5.alpha.,22.alpha.,25R)-Spirosolan-3-ol, (3b,5a,22a,25R)-Spirosolan-3-ol,5.alpha.,22.beta.,25S)-

Cross References

Trusted external identifiers retained for this final record.

Cas

511-98-8

Herb

HBIN044262HBIN044263HBIN044271

Npass

NPC155985

Tcmid

2002630080

Tcmsp

MOL006858

Sym Map

SMIT08403SMIT26840

Tcm Id

23915921

Pub Chem

13831926823141025599791824758

Tcmbank

TCMBANKIN006149TCMBANKIN054476TCMBANKIN057266TCMBANKIN060511

Etcm Ingredient

SoladulcidinSoladulcidineSolandulcidine

Itcmdb Generated

ITX-INGREDIENT-263FD4CE57F2ITX-INGREDIENT-33BA48150436ITX-INGREDIENT-85D4DECE4FACITX-INGREDIENT-883B3F4965DDITX-INGREDIENT-C374E403DADCITX-INGREDIENT-DF40719119E7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

Mol Wt

415.6620000000002

Cas Id

511-98-8

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]2([H])[C@@]([H])(O[C@]3(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])N3[H])[C@]2(C( [H])([H])[H])[H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@@]([H])(O[C@]3(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])N3[H])[C@@]2([H ])C([H])([H])[H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1

Mol Log P

5.366800000000005

Version

v1,v2v2

In Ch Ikey

XYNPYHXGMWJBLV-MFRNJXNGSA-NXYNPYHXGMWJBLV-PUHUBZITSA-N

Ob Score

17.08217.0820517.08205044

Suppress

Tcm Name

千年不烂心; 白毛藤白毛藤; 千年不烂心

Tcm Name2

BAI MAO TENG; QIAN NIAN BU LAN XINQIAN NIAN BU LAN XIN; BAI MAO TENG

Mol2 Path

/TCM_database/2003_3d_all/7785.mol2/TCM_database/2003_3d_all/7794.mol2

Reference

6, 6586, 658, 660

Num Hdonors

Tcm Name En

Bitter Nightshade Fruit; BittersweetBittersweet; Bitter Nightshade Fruit

Drug Likeness

0.559

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1

Molecule Weight

415.73

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1

Herb Alias Names

SOLADULCIDINE511-98-8MegacarpidineMegacarpidinSpirosolan-3-ol, (3b,5a,22a,25R)-(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-olNSC82181Soladulcidine tetraosideSCHEMBL1746832

Molecular Weight

415.350

Molecular Weight

415.65415.7 g/mol

Molecular Formula

C27H45NO2

Molecular Formula

C27H45NO2

Molecular Formula

C27H45NO2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.9290.9300.947

Quantitative Estimate Of Drug Likeness（Qed）

0.559