IngredientID 11151

Apocynoside i

C19H30O8

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11151
Core Entity Id: 15560
Source Entity Count: 1
Preferred Name: Apocynoside i
Name En
Pubchem Id: 10981927
Smiles Canonical: [C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])C2=C([H])C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(\C([H])=C([H])\[C@]([H])(O[H])C([H])([H])[H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@] 1([H])O[H]
Molecular Formula: C19H30O8
Molecular Weight: 386.4410
Inchikey: CIEXYBWLSDBXKL-YIOPDIOLSA-N
Inchi: InChI=1S/C19H30O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13+,14-,15-,16+,17-,18-/m1/s1
Isomeric Smiles: C[C@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.7185
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 6
Drug Likeness: 0.3770
Polar Surface Area: 137.0000
Molecular Volume: 262.0000
Alogp: -1.0000

Names

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

Name

Apocynoside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Apocynoside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Apocynoside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

apocynoside(I)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

罗布麻

Role

TCM_name

Source

TCMBank

Preferred

Name

Apocynum venetum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

358721-31-0

Role

alias

Source

itcmdb_public

Preferred

Name

358721-31-0

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762622

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762622

Role

alias

Source

HERB_v2

Preferred

Name

12.平肝息风药(15-15)

Role

level1_name

Source

TCMBank

Preferred

Name

liver-pacifying and wind-extinguishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

12.平抑肝阳药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

liver-yang calming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

apocynoside(I)罗布麻Apocynum venetum(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one358721-31-0AKOS04076262212.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal12.平抑肝阳药(7-7)liver-yang calming medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN016508

Npass

NPC124083

Tcmid

15298566

Pub Chem

10981927

Tcmbank

TCMBANKIN000752

Etcm Ingredient

Apocynoside I

Itcmdb Generated

ITX-INGREDIENT-358328553516ITX-INGREDIENT-6DB2AFEE3472

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-1

In Ch I

InChI=1S/C19H30O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13+,14-,15-,16+,17-,18-/m1/s1

Mol Wt

386.441

Smiles

[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])C2=C([H])C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(\C([H])=C([H])\[C@]([H])(O[H])C([H])([H])[H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@] 1([H])O[H]

37 Flag

C Count

Mol Log P

-0.7184999999999995

N Count

O Count

P Count

S Count

In Ch Ikey

CIEXYBWLSDBXKL-YIOPDIOLSA-N

Tcm Name

罗布麻

Mol2 Path

/TCM_database/12.平肝息风药(15-15)/12.平抑肝阳药(7-7)/罗布麻/structure/3D/apocynoside(I).mol2

Num Hdonors

Tcm Name En

Apocynum venetum

Level1 Name

12.平肝息风药(15-15)

Level2 Name

12.平抑肝阳药(7-7)

Num H Donors

Drug Likeness

0.377

Num Hacceptors

Level1 Name En

liver-pacifying and wind-extinguishing medicinal

Level2 Name En

liver-yang calming medicinal

Isomeric Smiles

C[C@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

Num H Acceptors

Canonical Smiles

CC(C=CC1C(=CC(=O)CC1(C)C)COC2C(C(C(C(O2)CO)O)O)O)O

Herb Alias Names

358721-31-0AKOS040762622(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

Molecular Weight

386.190

Molecular Volume

262

Molecular Weight

386

Molecular Formula

C19H30O8

Molecular Formula

C19H30O8

Molecular Formula

C19H30O8

Num Rotatable Bonds

Molecular Polar Surface Area

137

Fda Maximum Daily Dose (Fdamdd)

0.392

Quantitative Estimate Of Drug Likeness（Qed）

0.409