IngredientID 37486

10-hydroxycascaroside d

C27H32O14

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Herb: 2Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37486
Core Entity Id: 56338
Source Entity Count: 1
Preferred Name: 10-hydroxycascaroside d
Name En
Pubchem Id: 21577054
Smiles Canonical: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC=C3OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C27H32O14
Molecular Weight: 580.5390
Inchikey: BHCKOSBGQAWGRY-SSLVZKOYSA-N
Inchi: InChI=1S/C27H32O14/c1-9-5-11-16(12(30)6-9)20(33)17-10(27(11,38)25-23(36)21(34)18(31)14(7-28)39-25)3-2-4-13(17)40-26-24(37)22(35)19(32)15(8-29)41-26/h2-6,14-15,18-19,21-26,28-32,34-38H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25-,26-,27+/m1/s1
Isomeric Smiles: CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -3.4980
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 5
Drug Likeness: 0.1650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

10-Hydroxycascaroside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10-Hydroxycascaroside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

10-hydroxycascaroside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

10-hydroxycascaroside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

脏辫大黄

Role

TCM_name

Source

TCMBank

Preferred

Name

ZANG BIAN DA HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Austral Rhubarb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(10S)-1,10-Dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(10S)-1,10-dihydroxy-3-methyl-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyanthracen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

740838-54-4

Role

alias

Source

itcmdb_public

Preferred

Name

740838-54-4

Role

alias

Source

HERB_v2

Preferred

Name

10-Hydroxycascaroside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

10-hydroxycascaroside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(10R)-1,10-dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

脏辫大黄ZANG BIAN DA HUANGAustral Rhubarb(10S)-1,10-Dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one(10S)-1,10-dihydroxy-3-methyl-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyanthracen-9-one740838-54-410-Hydroxycascaroside C(10R)-1,10-dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN000138HBIN000137

Npass

NPC265104NPC21353

Tcmid

98989897

Pub Chem

2157705421577053

Tcmbank

TCMBANKIN049263TCMBANKIN049710

Etcm Ingredient

10-Hydroxycascaroside D10-Hydroxycascaroside C

Itcmdb Generated

ITX-INGREDIENT-850C813CFE6BITX-INGREDIENT-71E8530469AC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H32O14/c1-9-5-11-16(12(30)6-9)20(33)17-10(27(11,38)25-23(36)21(34)18(31)14(7-28)39-25)3-2-4-13(17)40-26-24(37)22(35)19(32)15(8-29)41-26/h2-6,14-15,18-19,21-26,28-32,34-38H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25-,26-,27+/m1/s1

Mol Wt

580.5390000000004

Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC=C3OC5C(C(C(C(O5)CO)O)O)O

Mol Log P

-3.497979999999997

In Ch Ikey

BHCKOSBGQAWGRY-SSLVZKOYSA-N

Tcm Name

脏辫大黄

Tcm Name2

ZANG BIAN DA HUANG

Mol2 Path

/TCM_database/2007_3d_all/09899.mol2

Reference

4273

Num Hdonors

Tcm Name En

Austral Rhubarb

Drug Likeness

0.165

Num Hacceptors

Isomeric Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Canonical Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC=C3OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

(10S)-1,10-Dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one(10S)-1,10-dihydroxy-3-methyl-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyanthracen-9-one740838-54-4

Molecular Weight

580.180

Molecular Weight

580.5 g/mol

Molecular Formula

C27H32O14

Molecular Formula

C27H32O14

Molecular Formula

C27H32O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.165