IngredientID 33575

Solatubin

C27H43NO

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Herb: 12Ingredient: 1Target: 6Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33575
Core Entity Id: 40513
Source Entity Count: 1
Preferred Name: Solatubin
Name En
Pubchem Id: 65727
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]4([H])[C@@]([H])(N5[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([ H])(C([H])([H])[H])C5([H])[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H43NO
Molecular Weight: 397.6470
Inchikey: JVKYZPBMZPJNAJ-OQFNDJACSA-N
Inchi: InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C
Cas Id
Ob Score: 17.1187
Mol Logp: 5.6550
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.5340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Solanidine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Solanidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Solanidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Solanidine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Solanidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Solanidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Solatubin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Solatubin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Solatubin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

龙葵; 毛叶藜芦; 白毛藤; 川贝母; 藜芦; 黑百合; 辣椒; 浙贝母; 马铃薯

Role

TCM_name

Source

TCMBank

Preferred

Name

LONG KUI; MAO YE LI LU; BAI MAO TENG; CHUAN BEI MU; LI LU; HEI BAI HE; LA JIAO; ZHE BEI MU; MA LING SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

BIack Nightshade; Largeflower Falsehellebore ; Bittersweet; Tendrilleaf Fritillary ; BIack FaIseheIIebore; Kamchatka Fritillary; Thunberg Fritillary; Potato

Role

TCM_name_en

Source

TCMBank

Preferred

Name

22R,25S-Solanidanine

Role

alias

Source

HERB_v2

Preferred

Name

22R,25S-Solanidanine

Role

alias

Source

itcmdb_public

Preferred

Name

22R,25S-Solanidine

Role

alias

Source

itcmdb_public

Preferred

Name

22R,25S-Solanidine

Role

alias

Source

HERB_v2

Preferred

Name

3-beta-Solanid-5-en-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3-beta-Solanid-5-en-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

80-78-4

Role

alias

Source

itcmdb_public

Preferred

Name

80-78-4

Role

alias

Source

HERB_v2

Preferred

Name

Solanid-5-en-3-beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Solanid-5-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Solanidin

Role

alias

Source

HERB_v2

Preferred

Name

Solanidin

Role

alias

Source

itcmdb_public

Preferred

Name

Solanidine

Role

alias

Source

itcmdb_public

Preferred

Name

Solanidine

Role

alias

Source

HERB_v2

Preferred

Name

Solatubin

Role

alias

Source

HERB_v2

Preferred

Name

Solatubin

Role

alias

Source

itcmdb_public

Preferred

Name

Solatubine

Role

alias

Source

HERB_v2

Preferred

Name

Solatubine

Role

alias

Source

itcmdb_public

Preferred

Name

Solatubine

Role

alias

Source

SymMap_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Solanidine龙葵; 毛叶藜芦; 白毛藤; 川贝母; 藜芦; 黑百合; 辣椒; 浙贝母; 马铃薯LONG KUI; MAO YE LI LU; BAI MAO TENG; CHUAN BEI MU; LI LU; HEI BAI HE; LA JIAO; ZHE BEI MU; MA LING SHUBIack Nightshade; Largeflower Falsehellebore ; Bittersweet; Tendrilleaf Fritillary ; BIack FaIseheIIebore; Kamchatka Fritillary; Thunberg Fritillary; Potato22R,25S-Solanidanine22R,25S-Solanidine3-beta-Solanid-5-en-3-ol80-78-4Solanid-5-en-3-beta-olSolanid-5-en-3beta-olSolanidinSolatubine

Cross References

Trusted external identifiers retained for this final record.

Cas

80-78-4

Herb

HBIN044273HBIN044322

Npass

NPC91603NPC91604

Tcmid

20040

Tcmsp

MOL004448

Sym Map

SMIT06369SMIT17745

Tcm Id

23916920

Pub Chem

65727

Tcmbank

TCMBANKIN057267TCMBANKIN060578

Etcm Ingredient

Solanidine

Itcmdb Generated

ITX-INGREDIENT-0D14AABEBF89ITX-INGREDIENT-3FBD60E5F730ITX-INGREDIENT-8B1FCE3C2774

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

Mol Wt

397.6470000000002

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]4([H])[C@@]([H])(N5[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([ H])(C([H])([H])[H])C5([H])[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C

Mol Log P

5.655000000000007

Version

v1,v2

In Ch Ikey

JVKYZPBMZPJNAJ-OQFNDJACSA-N

Ob Score

17.11866917.1186692117.119

Suppress

Tcm Name

龙葵; 毛叶藜芦; 白毛藤; 川贝母; 藜芦; 黑百合; 辣椒; 浙贝母; 马铃薯

Tcm Name2

LONG KUI; MAO YE LI LU; BAI MAO TENG; CHUAN BEI MU; LI LU; HEI BAI HE; LA JIAO; ZHE BEI MU; MA LING SHU

Mol2 Path

/TCM_database/2003_3d_all/7795.mol2

Reference

6, 658

Num Hdonors

Tcm Name En

BIack Nightshade; Largeflower Falsehellebore ; Bittersweet; Tendrilleaf Fritillary ; BIack FaIseheIIebore; Kamchatka Fritillary; Thunberg Fritillary; Potato

Drug Likeness

0.534

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C

Molecule Weight

397.71

Canonical Smiles

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C

Herb Alias Names

80-78-4SolatubineSolatubinSolanidin22R,25S-SolanidanineSolanid-5-en-3beta-ol22R,25S-Solanidine3-beta-Solanid-5-en-3-olSolanid-5-en-3-beta-ol

Molecular Weight

397.330

Molecular Weight

397.6 g/mol

Molecular Formula

C27H43NO

Molecular Formula

C27H43NOC28H45NO

Molecular Formula

C27H43NO

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.914

Quantitative Estimate Of Drug Likeness（Qed）

0.534