IngredientID 16979

Dichotomin,i

C49H70N8O10

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Herb: 1Ingredient: 1Target: 15Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16979
Core Entity Id: 22041
Source Entity Count: 1
Preferred Name: Dichotomin,i
Name En
Pubchem Id: 10079508
Smiles Canonical: N12[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])C(=O)N4[C@@]([H])(C(=O)C([H])([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])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])C([H])([H])C4([H])[H])C([H ])([H])c5c([H])c([H])c([H])c([H])c5[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
Molecular Formula: C49H70N8O10
Molecular Weight: 931.1450
Inchikey: DZLKWHWDMKRDEX-ABXBZLCRSA-N
Inchi: InChI=1S/C49H70N8O10/c1-8-29(6)40-46(64)53-39(28(4)5)49(67)57-23-13-17-38(57)45(63)55-41(30(7)58)47(65)51-35(25-31-14-10-9-11-15-31)42(60)52-36(26-32-18-20-33(59)21-19-32)48(66)56-22-12-16-37(56)44(62)50-34(24-27(2)3)43(61)54-40/h9-11,14-15,18-21,27-30,34-41,58-59H,8,12-13,16-17,22-26H2,1-7H3,(H,50,62)(H,51,65)(H,52,60)(H,53,64)(H,54,61)(H,55,63)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
Isomeric Smiles: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)[C@@H](C)O)C(C)C
Cas Id: 193672-87-6
Ob Score: 12.7459
Mol Logp: 1.2108
Num H Donors: 8
Num H Acceptors: 10
Num Rotatable Bonds: 10
Drug Likeness: 0.1690
Polar Surface Area: 244.0000
Molecular Volume: 659.0000
Alogp: 4.0000

Names

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

Name

Dichotomin,I

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Dichotomin i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dichotomin i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dichotomin,I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

dichotomin,i

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

dichotomin,i

Role

preferred

Source

TCMBank

Preferred

Yes

Name

银柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

Stellaria dichotoma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

cyclo(-Val-Pro-Thr-Phe-Tyr-Pro-Leu-Ile-)

Role

alias

Source

itcmdb_public

Preferred

Name

cyclo(-Val-Pro-Thr-Phe-Tyr-Pro-Leu-Ile-)

Role

alias

Source

HERB_v2

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

5.清虚热药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

deficiency heatclearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Dichotomin i银柴胡Stellaria dichotomacyclo(-Val-Pro-Thr-Phe-Tyr-Pro-Leu-Ile-)2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

193672-87-6

Herb

HBIN023670HBIN023671

Tcmsp

MOL007695

Sym Map

SMIT09075

Tcm Id

4943

Pub Chem

10079508

Tcmbank

TCMBANKIN026133TCMBANKIN041200

Etcm Ingredient

dichotomin Idichotomin,i

Itcmdb Generated

ITX-INGREDIENT-1DEDD9E6CF55ITX-INGREDIENT-4770BD43EBC3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C49H70N8O10/c1-8-29(6)40-46(64)53-39(28(4)5)49(67)57-23-13-17-38(57)45(63)55-41(30(7)58)47(65)51-35(25-31-14-10-9-11-15-31)42(60)52-36(26-32-18-20-33(59)21-19-32)48(66)56-22-12-16-37(56)44(62)50-34(24-27(2)3)43(61)54-40/h9-11,14-15,18-21,27-30,34-41,58-59H,8,12-13,16-17,22-26H2,1-7H3,(H,50,62)(H,51,65)(H,52,60)(H,53,64)(H,54,61)(H,55,63)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Mol Wt

931.1449999999999

Cas Id

193672-87-6

Smiles

N12[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])C(=O)N4[C@@]([H])(C(=O)C([H])([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])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])C([H])([H])C4([H])[H])C([H ])([H])c5c([H])c([H])c([H])c([H])c5[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

37 Flag

C Count

Mol Log P

1.210800000000006

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

DZLKWHWDMKRDEX-ABXBZLCRSA-N

Ob Score

12.74588512.7458851312.746

Suppress

Tcm Name

银柴胡

Mol2 Path

/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/银柴胡/structure/dichotomin I.mol2

Num Hdonors

Tcm Name En

Stellaria dichotoma

Level1 Name

2.清热药(64-64)

Level2 Name

5.清虚热药(5-5)

Num H Donors

Drug Likeness

0.169

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

deficiency heatclearing medicinal

Isomeric Smiles

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)[C@@H](C)O)C(C)C

Molecule Weight

944.31

Num H Acceptors

Canonical Smiles

CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C(C)O)C(C)C

Herb Alias Names

cyclo(-Val-Pro-Thr-Phe-Tyr-Pro-Leu-Ile-)

Molecular Weight

943.540

Molecular Volume

659

Molecular Weight

944944.31

Molecular Formula

C51H73N7O10

Molecular Formula

C51H73N7O10

Molecular Formula

C49H70N8O10

Num Rotatable Bonds

Molecular Polar Surface Area

244

Fda Maximum Daily Dose (Fdamdd)

0.9330.936

Quantitative Estimate Of Drug Likeness（Qed）

0.174