IngredientID 30897

Pseudostellarin d

C36H55N7O8

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Ingredient: 1Target: 2Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30897
Core Entity Id: 37526
Source Entity Count: 1
Preferred Name: Pseudostellarin d
Name En
Pubchem Id: 10055626
Smiles Canonical: [C@@]1([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])C(=O)N(C([H])([H])C([H])([H])C 3([H])[H])[C@]3([H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)N1[H]
Molecular Formula: C36H55N7O8
Molecular Weight: 713.8770
Inchikey: AEYSUFUZZXZLEV-KBPCQMSISA-N
Inchi: InChI=1S/C36H55N7O8/c1-7-22(6)31-36(51)41-25(15-20(2)3)32(47)37-18-29(45)39-27(17-23-10-12-24(44)13-11-23)33(48)38-19-30(46)43-14-8-9-28(43)35(50)40-26(16-21(4)5)34(49)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,50)(H,41,51)(H,42,49)/t22-,25-,26-,27-,28-,31?/m0/s1
Isomeric Smiles: CC[C@H](C)C1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)CC(C)C
Cas Id: 158335-65-0
Ob Score
Mol Logp: 0.2492
Num H Donors: 7
Num H Acceptors: 8
Num Rotatable Bonds: 8
Drug Likeness: 0.1980
Polar Surface Area: 215.0000
Molecular Volume: 489.0000
Alogp: 1.0000

Names

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

Name

Pseudostellarin D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pseudostellarin d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pseudostellarin d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

pseudostellarin D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

太子蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

Pseudostellaria heterophylla

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(6S,12S,18S,21S)-15-((2S)-butan-2-yl)-6-((4-hydroxyphenyl)methyl)-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosane-2,5,8,11,14,17,20-heptone

Role

alias

Source

itcmdb_public

Preferred

Name

(6S,12S,18S,21S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

Role

alias

Source

HERB_v2

Preferred

Name

158335-65-0

Role

alias

Source

itcmdb_public

Preferred

Name

158335-65-0

Role

alias

Source

HERB_v2

Preferred

Name

6-(Butan-2-yl)-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-3,9-bis(2-methylpropyl)-3,6,9,12,15,18,21,22,23,23a-decahydro-19H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-19-one

Role

alias

Source

HERB_v2

Preferred

Name

6-(Butan-2-yl)-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-3,9-bis(2-methylpropyl)-3,6,9,12,15,18,21,22,23,23a-decahydro-19H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-19-one

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclo(gly-pro-leu-ile-leu-gly-tyr)

Role

alias

Source

HERB_v2

Preferred

Name

Cyclo(gly-pro-leu-ile-leu-gly-tyr)

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20935906

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20935906

Role

alias

Source

itcmdb_public

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

太子蔘Pseudostellaria heterophylla(6S,12S,18S,21S)-15-((2S)-butan-2-yl)-6-((4-hydroxyphenyl)methyl)-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosane-2,5,8,11,14,17,20-heptone(6S,12S,18S,21S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone158335-65-06-(Butan-2-yl)-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-3,9-bis(2-methylpropyl)-3,6,9,12,15,18,21,22,23,23a-decahydro-19H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-19-oneCyclo(gly-pro-leu-ile-leu-gly-tyr)DTXSID2093590613.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

158335-65-0

Herb

HBIN041076

Npass

NPC124751

Tcmid

18053

Tcm Id

1494

Pub Chem

10055626164508

Tcmbank

TCMBANKIN045217

Etcm Ingredient

Pseudostellarin D

Itcmdb Generated

ITX-INGREDIENT-A0EBE8DBBA29

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C36H55N7O8/c1-7-22(6)31-36(51)41-25(15-20(2)3)32(47)37-18-29(45)39-27(17-23-10-12-24(44)13-11-23)33(48)38-19-30(46)43-14-8-9-28(43)35(50)40-26(16-21(4)5)34(49)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,50)(H,41,51)(H,42,49)/t22-,25-,26-,27-,28-,31?/m0/s1

Mol Wt

713.8770000000001

Cas Id

158335-65-0

Smiles

[C@@]1([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])C(=O)N(C([H])([H])C([H])([H])C 3([H])[H])[C@]3([H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)N1[H]

37 Flag

C Count

Mol Log P

0.2492000000000065

N Count

O Count

P Count

S Count

In Ch Ikey

AEYSUFUZZXZLEV-KBPCQMSISA-N

Tcm Name

太子蔘

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/pseudostellarin D.mol2

Reference

3653, 3654

Num Hdonors

Tcm Name En

Pseudostellaria heterophylla

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Num H Donors

Drug Likeness

0.198

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Isomeric Smiles

CC[C@H](C)C1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)CC(C)C

Num H Acceptors

Canonical Smiles

CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)CC(C)C

Herb Alias Names

158335-65-0Cyclo(gly-pro-leu-ile-leu-gly-tyr)(6S,12S,18S,21S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone(6S,12S,18S,21S)-15-((2S)-butan-2-yl)-6-((4-hydroxyphenyl)methyl)-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosane-2,5,8,11,14,17,20-heptoneDTXSID209359066-(Butan-2-yl)-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-3,9-bis(2-methylpropyl)-3,6,9,12,15,18,21,22,23,23a-decahydro-19H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-19-one

Molecular Weight

713.410

Molecular Volume

489

Molecular Weight

714

Molecular Formula

C36H55N7O8

Molecular Formula

C36H55N7O8

Molecular Formula

C36H55N7O8

Num Rotatable Bonds

Molecular Polar Surface Area

215

Fda Maximum Daily Dose (Fdamdd)

0.644

Quantitative Estimate Of Drug Likeness（Qed）

0.198