IngredientID 26657

Morindin

C26H28O14

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26657
Core Entity Id: 32819
Source Entity Count: 1
Preferred Name: Morindin
Name En
Pubchem Id: 151621
Smiles Canonical: CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O
Molecular Formula: C26H28O14
Molecular Weight: 564.4960
Inchikey: UVLAQGRQOILFBG-UHCLWRNRSA-N
Inchi: InChI=1S/C26H28O14/c1-8-2-3-9-14(16(8)28)17(29)10-4-5-12(20(32)15(10)18(9)30)39-26-24(36)22(34)21(33)13(40-26)7-38-25-23(35)19(31)11(27)6-37-25/h2-5,11,13,19,21-28,31-36H,6-7H2,1H3/t11-,13-,19+,21-,22+,23-,24-,25+,26-/m1/s1
Isomeric Smiles: CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O
Cas Id: 60450-21-7
Ob Score: 7.4430
Mol Logp: -2.1764
Num H Donors: 8
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

Morindin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Morindin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Morindin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Morindin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Morindin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,5-DIHYDROXY-2-METHYL-6-((6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-9,10-ANTHRACENEDIONE

Role

alias

Source

HERB_v2

Preferred

Name

1,5-DIHYDROXY-2-METHYL-6-((6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-9,10-ANTHRACENEDIONE

Role

alias

Source

itcmdb_public

Preferred

Name

1,5-Dihydroxy-2-methyl-6-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-9,10-anthracenedione

Role

alias

Source

TCMBank

Preferred

Name

1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-9,10-anthraquinone

Role

alias

Source

TCMBank

Preferred

Name

1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

60450-21-7

Role

alias

Source

TCMBank

Preferred

Name

60450-21-7

Role

alias

Source

itcmdb_public

Preferred

Name

60450-21-7

Role

alias

Source

HERB_v2

Preferred

Name

9,10-Anthracenedione, 1,5-dihydroxy-2-methyl-6-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-

Role

alias

Source

TCMBank

Preferred

Name

AC1L46PF

Role

alias

Source

TCMBank

Preferred

Name

D56N4L816F

Role

alias

Source

TCMBank

Preferred

Name

D56N4L816F

Role

alias

Source

HERB_v2

Preferred

Name

D56N4L816F

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60209193

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60209193

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60209193

Role

alias

Source

itcmdb_public

Preferred

Name

MORINDIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

MORINDIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

MORINDINE, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

MORINDINE, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

MORINDONE 3-O-.BETA.-PRIMEVEROSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

MORINDONE 3-O-.BETA.-PRIMEVEROSIDE

Role

alias

Source

HERB_v2

Preferred

Name

Morindone 6-beta-primeveroside

Role

alias

Source

TCMBank

Preferred

Name

UNII-D56N4L816F

Role

alias

Source

HERB_v2

Preferred

Name

UNII-D56N4L816F

Role

alias

Source

TCMBank

Preferred

Name

UNII-D56N4L816F

Role

alias

Source

itcmdb_public

Preferred

Name

morindin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,5-DIHYDROXY-2-METHYL-6-((6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-9,10-ANTHRACENEDIONE1,5-Dihydroxy-2-methyl-6-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-9,10-anthracenedione1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-9,10-anthraquinone1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-anthracene-9,10-dione1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione1,5-dihydroxy-2-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]anthracene-9,10-dione60450-21-79,10-Anthracenedione, 1,5-dihydroxy-2-methyl-6-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-AC1L46PFD56N4L816FDTXSID60209193MORINDIN [MI]MORINDINE, (-)-MORINDONE 3-O-.BETA.-PRIMEVEROSIDEMorindone 6-beta-primeverosideUNII-D56N4L816F

Cross References

Trusted external identifiers retained for this final record.

Cas

60450-21-7

Herb

HBIN035752

Npass

NPC7478

Tcmid

14965

Tcmsp

MOL000726

Sym Map

SMIT03264SMIT16764

Pub Chem

151621

Tcmbank

TCMBANKIN019058

Etcm Ingredient

Morindin

Itcmdb Generated

ITX-INGREDIENT-D76589A343C5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H28O14/c1-8-2-3-9-14(16(8)28)17(29)10-4-5-12(20(32)15(10)18(9)30)39-26-24(36)22(34)21(33)13(40-26)7-38-25-23(35)19(31)11(27)6-37-25/h2-5,11,13,19,21-28,31-36H,6-7H2,1H3/t11-,13-,19+,21-,22+,23-,24-,25+,26-/m1/s1

Mol Wt

564.4960000000004

Cas Id

60450-21-7

Smiles

CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O

Mol Log P

-2.17638

Version

v1,v2

In Ch Ikey

UVLAQGRQOILFBG-UHCLWRNRSA-N

Ob Score

7.4437.4434966977.443497

Suppress

Num Hdonors

Drug Likeness

0.165

Num Hacceptors

Isomeric Smiles

CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O

Molecule Weight

578.57

Canonical Smiles

CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O

Herb Alias Names

60450-21-71,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dioneD56N4L816FMORINDIN [MI]MORINDINE, (-)-UNII-D56N4L816FDTXSID60209193MORINDONE 3-O-.BETA.-PRIMEVEROSIDE1,5-DIHYDROXY-2-METHYL-6-((6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-9,10-ANTHRACENEDIONE

Molecular Weight

578.160

Molecular Weight

564.49

Molecular Formula

C27H30O14

Molecular Formula

C26H28O14

Molecular Formula

C26H28O14

Num Rotatable Bonds

Link Ingredient Id

3264.0

Fda Maximum Daily Dose (Fdamdd)

0.023

Quantitative Estimate Of Drug Likeness（Qed）

0.167