IngredientID 33009

Segetalin a

C31H43N7O6

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Herb: 1Ingredient: 1Target: 16Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33009
Core Entity Id: 39882
Source Entity Count: 1
Preferred Name: Segetalin a
Name En
Pubchem Id: 10483858
Smiles Canonical: CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C
Molecular Formula: C31H43N7O6
Molecular Weight: 609.7280
Inchikey: YVUZOKYOUUCVBV-WJTDBPPMSA-N
Inchi: InChI=1S/C31H43N7O6/c1-16(2)25-30(43)35-22(13-19-14-32-21-10-7-6-9-20(19)21)28(41)34-18(5)27(40)33-15-24(39)36-26(17(3)4)31(44)38-12-8-11-23(38)29(42)37-25/h6-7,9-10,14,16-18,22-23,25-26,32H,8,11-13,15H2,1-5H3,(H,33,40)(H,34,41)(H,35,43)(H,36,39)(H,37,42)/t18-,22-,23-,25-,26-/m0/s1
Isomeric Smiles: C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C
Cas Id: 161875-97-4
Ob Score: 4.0979
Mol Logp: 0.1023
Num H Donors: 6
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.2860
Polar Surface Area: 182.0000
Molecular Volume: 406.0000
Alogp: 1.0000

Names

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

Name

Segetalin A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Segetalin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Segetalin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Segetalin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

segetalin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

segetalin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

Role

alias

Source

HERB_v2

Preferred

Name

161875-97-4

Role

alias

Source

HERB_v2

Preferred

Name

161875-97-4

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL378333

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL378333

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID10391416

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID10391416

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10440594

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10440594

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL151176

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL151176

Role

alias

Source

HERB_v2

Preferred

Name

Segetalin A Trifluoroacetic Acid Salt

Role

alias

Source

HERB_v2

Preferred

Name

Segetalin A Trifluoroacetic Acid Salt

Role

alias

Source

itcmdb_public

Preferred

Name

Segetalin-A

Role

alias

Source

itcmdb_public

Preferred

Name

Segetalin-A

Role

alias

Source

HERB_v2

Preferred

Name

segetalins A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

王不留行

Role

TCM_name

Source

TCMBank

Preferred

Name

WANG BU LIU XING

Role

TCM_name_en

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone161875-97-4CHEMBL378333DTXCID10391416DTXSID10440594SCHEMBL151176Segetalin A Trifluoroacetic Acid SaltSegetalin-Asegetalins A王不留行WANG BU LIU XING8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

161875-97-4

Herb

HBIN043616

Npass

NPC213629

Tcmsp

MOL008907

Sym Map

SMIT10116

Pub Chem

10483858

Tcmbank

TCMBANKIN011405TCMBANKIN028561

Etcm Ingredient

segetalin Asegetalins A

Itcmdb Generated

ITX-INGREDIENT-EF1BB2C13B71ITX-INGREDIENT-B77B368A9CD3ITX-INGREDIENT-CFFD72691452

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C31H43N7O6/c1-16(2)25-30(43)35-22(13-19-14-32-21-10-7-6-9-20(19)21)28(41)34-18(5)27(40)33-15-24(39)36-26(17(3)4)31(44)38-12-8-11-23(38)29(42)37-25/h6-7,9-10,14,16-18,22-23,25-26,32H,8,11-13,15H2,1-5H3,(H,33,40)(H,34,41)(H,35,43)(H,36,39)(H,37,42)/t18-,22-,23-,25-,26-/m0/s1

Mol Wt

609.7280000000001

Cas Id

161875-97-4

Smiles

CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C

37 Flag

C Count

Mol Log P

0.1023000000000054

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

YVUZOKYOUUCVBV-WJTDBPPMSA-N

Ob Score

4.0979064.0979060754.098

Suppress

Tcm Name

王不留行

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/王不留行/3D/segetalins A.mol2

Num Hdonors

Tcm Name En

WANG BU LIU XING

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Num H Donors

Drug Likeness

0.286

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Isomeric Smiles

C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C

Molecule Weight

609.81

Num H Acceptors

Canonical Smiles

CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C

Herb Alias Names

161875-97-4Segetalin A Trifluoroacetic Acid Salt(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexoneDTXSID10440594Segetalin-A(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexoneSCHEMBL151176CHEMBL378333DTXCID10391416

Molecular Weight

609.330

Molecular Volume

406

Molecular Weight

609.72

Molecular Formula

C31H43N7O6

Molecular Formula

C31H43N7O6

Molecular Formula

C31H43N7O6

Num Rotatable Bonds

Molecular Polar Surface Area

182

Fda Maximum Daily Dose (Fdamdd)

0.242

Quantitative Estimate Of Drug Likeness（Qed）

0.286