IngredientID 27561

Nicandrin b

C28H38O6

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27561
Core Entity Id: 33819
Source Entity Count: 1
Preferred Name: Nicandrin b
Name En
Pubchem Id: 44566979
Smiles Canonical: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)C
Molecular Formula: C28H38O6
Molecular Weight: 470.6060
Inchikey: DGZBYFRXLDYRMK-XLVSLIJYSA-N
Inchi: InChI=1S/C28H38O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,21-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21-,22-,23-,24-,26+,27-,28-/m0/s1
Isomeric Smiles: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)C
Cas Id
Ob Score
Mol Logp: 3.3513
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.4750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Nicandrin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Nicandrin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Nicandrin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nicandrin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

假酸浆

Role

TCM_name

Source

TCMBank

Preferred

Name

JIA SUAN JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Apple of Peru

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL446585

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL446585

Role

alias

Source

itcmdb_public

Preferred

Name

NS00093766

Role

alias

Source

itcmdb_public

Preferred

Name

NS00093766

Role

alias

Source

HERB_v2

Preferred

Name

Nicandrin B (Withaferoxolide)

Role

alias

Source

itcmdb_public

Preferred

Name

Nicandrin B (Withaferoxolide)

Role

alias

Source

HERB_v2

Preferred

Name

withaferoxolide

Role

alias

Source

HERB_v2

Preferred

Name

withaferoxolide

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

假酸浆JIA SUAN JIANGApple of Peru(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-oneCHEMBL446585NS00093766Nicandrin B (Withaferoxolide)withaferoxolide

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036899

Npass

NPC11895

Tcmid

155135879

Pub Chem

44566979

Tcmbank

TCMBANKIN034100TCMBANKIN059698

Etcm Ingredient

Nicandrin B

Itcmdb Generated

ITX-INGREDIENT-F2F468201FCEITX-INGREDIENT-FEB01B288330

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H38O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,21-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21-,22-,23-,24-,26+,27-,28-/m0/s1

Mol Wt

470.6060000000002

Smiles

CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)C

Mol Log P

3.351300000000003

In Ch Ikey

DGZBYFRXLDYRMK-XLVSLIJYSA-N

Tcm Name

假酸浆

Tcm Name2

JIA SUAN JIANG

Mol2 Path

/TCM_database/2007_3d_all/15522.mol2

Reference

2658, 2659

Num Hdonors

Tcm Name En

Apple of Peru

Drug Likeness

0.475

Num Hacceptors

Isomeric Smiles

CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)C

Canonical Smiles

CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)C

Herb Alias Names

withaferoxolide(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-oneNicandrin B (Withaferoxolide)CHEMBL446585NS00093766

Molecular Weight

470.270

Molecular Weight

470.6 g/mol

Molecular Formula

C28H38O6

Molecular Formula

C28H38O6

Molecular Formula

C28H38O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.575

Quantitative Estimate Of Drug Likeness（Qed）

0.365