IngredientID 27978

Notoginsenoside d

C64H108O31

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27978
Core Entity Id: 34284
Source Entity Count: 1
Preferred Name: Notoginsenoside d
Name En
Pubchem Id: 101704409
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@](C([H])([H])[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])O[C@@]2([H]) O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([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@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])( O[H])[C@@]2([H])O[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: C64H108O31
Molecular Weight: 1373.5370
Inchikey: UIFSQNKEIFIEJO-SQQCDOLMSA-N
Inchi: InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-51(83)45(77)43(75)33(91-57)24-87-55-50(82)44(76)42(74)32(90-55)23-86-54-48(80)38(70)28(68)21-84-54)26-11-16-63(7)37(26)27(67)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)92-58-52(46(78)40(72)30(19-65)88-58)94-59-53(47(79)41(73)31(20-66)89-59)93-56-49(81)39(71)29(69)22-85-56/h10,26-59,65-83H,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-,59-,61-,62+,63+,64-/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]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)C
Cas Id
Ob Score
Mol Logp: -5.2760
Num H Donors: 19
Num H Acceptors: 31
Num Rotatable Bonds: 20
Drug Likeness: 0.0400
Polar Surface Area: 495.0000
Molecular Volume: 911.0000
Alogp: -4.0000

Names

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

Name

Notoginsenoside D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Notoginsenoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Notoginsenoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Notoginsenoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

notoginsenoside D

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

193895-50-0

Role

alias

Source

HERB_v2

Preferred

Name

193895-50-0

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801316252

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801316252

Role

alias

Source

itcmdb_public

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 notoginseng193895-50-0DTXSID8013162527.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

HBIN037425

Npass

NPC226504

Tcmid

15812

Sym Map

SMIT16937

Pub Chem

10170440985176170

Tcmbank

TCMBANKIN037051

Etcm Ingredient

Notoginsenoside D

Itcmdb Generated

ITX-INGREDIENT-371160F553D0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-4

In Ch I

InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-51(83)45(77)43(75)33(91-57)24-87-55-50(82)44(76)42(74)32(90-55)23-86-54-48(80)38(70)28(68)21-84-54)26-11-16-63(7)37(26)27(67)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)92-58-52(46(78)40(72)30(19-65)88-58)94-59-53(47(79)41(73)31(20-66)89-59)93-56-49(81)39(71)29(69)22-85-56/h10,26-59,65-83H,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-,59-,61-,62+,63+,64-/m0/s1

Mol Wt

1373.537000000001

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@](C([H])([H])[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])O[C@@]2([H]) O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([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@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])( O[H])[C@@]2([H])O[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

-5.275999999999999

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

UIFSQNKEIFIEJO-SQQCDOLMSA-N

Suppress

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 D.mol2

Reference

4139, 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

0.04

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]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)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(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)C

Herb Alias Names

193895-50-0DTXSID801316252

Molecular Weight

1372.690

Molecular Volume

911

Molecular Weight

1374

Molecular Formula

C64H108O31

Molecular Formula

C64H108O31

Molecular Formula

C64H108O31

Num Rotatable Bonds

Molecular Polar Surface Area

495

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.040