IngredientID 27995

Notoginsenoside q

C63H106O30

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27995
Core Entity Id: 34303
Source Entity Count: 1
Preferred Name: Notoginsenoside q
Name En
Pubchem Id: 21674164
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[C@]4([H])OC([H])([H])[ C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H]) [H])C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H]) [C@]([H])(O[H])[C@@]8([H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]%10([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H]
Molecular Formula: C63H106O30
Molecular Weight: 1343.5110
Inchikey: KEQXHOWXGVHEHV-NTBBOPETSA-N
Inchi: InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)23-84-53-49(80)43(74)33(24-85-53)88-54-47(78)38(69)28(67)21-82-54)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,60-,61+,62+,63-/m0/s1
Isomeric Smiles: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C
Cas Id
Ob Score
Mol Logp: -4.6369
Num H Donors: 18
Num H Acceptors: 30
Num Rotatable Bonds: 19
Drug Likeness: 0.0430
Polar Surface Area: 475.0000
Molecular Volume: 899.0000
Alogp: -3.0000

Names

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

Name

Notoginsenoside q

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Notoginsenoside q

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

notoginsenoside Q

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

notoginsenoside Q

Role

preferred

Source

TCMBank

Preferred

Yes

Name

三七

Role

TCM_name

Source

TCMBank

Preferred

Name

Panax notoginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

575446-93-4

Role

alias

Source

itcmdb_public

Preferred

Name

575446-93-4

Role

alias

Source

HERB_v2

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.化瘀止血药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

stasis-resolving hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

三七Panax notoginseng575446-93-47.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN037440

Tcmid

15826

Pub Chem

21674164

Tcmbank

TCMBANKIN049826

Etcm Ingredient

notoginsenoside Q

Itcmdb Generated

ITX-INGREDIENT-79100DA920A0

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-3

In Ch I

InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)23-84-53-49(80)43(74)33(24-85-53)88-54-47(78)38(69)28(67)21-82-54)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,60-,61+,62+,63-/m0/s1

Mol Wt

1343.511000000001

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[C@]4([H])OC([H])([H])[ C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H]) [H])C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H]) [C@]([H])(O[H])[C@@]8([H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]%10([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H]

37 Flag

C Count

Mol Log P

-4.636899999999996

N Count

O Count

P Count

S Count

In Ch Ikey

KEQXHOWXGVHEHV-NTBBOPETSA-N

Tcm Name

三七

Mol2 Path

/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/notoginsenoside Q.mol2

Reference

4702

Num Hdonors

Tcm Name En

Panax notoginseng

Level1 Name

7.止血药(25-26)

Level2 Name

2.化瘀止血药(5-5)

Num H Donors

Drug Likeness

0.043

Num Hacceptors

Level1 Name En

hemostatic medicinal

Level2 Name En

stasis-resolving hemostatic medicinal

Isomeric Smiles

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C

Num H Acceptors

Canonical Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)O)O)O)C

Herb Alias Names

575446-93-4

Molecular Weight

1342.680

Molecular Volume

899

Molecular Weight

1343

Molecular Formula

C63H106O30

Molecular Formula

C63H106O30

Molecular Formula

C63H106O30

Num Rotatable Bonds

Molecular Polar Surface Area

475

Fda Maximum Daily Dose (Fdamdd)

0.000

Quantitative Estimate Of Drug Likeness（Qed）

0.043