IngredientID 17551

Doradexanthin

C40H54O3

Relationship Network

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Herb: 10Ingredient: 1Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17551
Core Entity Id: 22679
Source Entity Count: 1
Preferred Name: Doradexanthin
Name En
Pubchem Id: 16061189
Smiles Canonical: C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(\C([H])=C([H])\C(=C([H])/C([H])=C([H])\C(=C([H])\C([H])=C([H])\C([H])=C(\C([H])=C([H])/C([H])=C(\C([H])=C([H])/[C@]2([H])C(C([H])([H])[H])(C([H]) ([H])[H])C([H])([H])[C@]([H])(O[H])C([H])=C2C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C(=O)[C@@]1([H])O[H]
Molecular Formula: C40H54O3
Molecular Weight: 582.8690
Inchikey: YECXHLPYMXGEBI-ZNQVSPAOSA-N
Inchi: InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
Isomeric Smiles: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C
Cas Id
Ob Score: 38.1558
Mol Logp: 9.7264
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 10
Drug Likeness: 0.2520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Doradexanthin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Doradexanthin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Doradexanthin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Doradexanthin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Doradexanthin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

鲤鱼皮; 金鱼

Role

TCM_name

Source

TCMBank

Preferred

Name

LI YU PI; JIN YU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Carp Skin; Crucian Carp

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,3'R)-Adonixanthin

Role

alias

Source

HERB_v2

Preferred

Name

(3S,3'R)-Adonixanthin

Role

alias

Source

itcmdb_public

Preferred

Name

3,3'-Dihydroxyechinenone

Role

alias

Source

HERB_v2

Preferred

Name

3,3'-Dihydroxyechinenone

Role

alias

Source

itcmdb_public

Preferred

Name

4-Keto-zeaxanthin

Role

alias

Source

itcmdb_public

Preferred

Name

4-Ketozeaxanthin

Role

alias

Source

HERB_v2

Preferred

Name

4418-73-9

Role

alias

Source

HERB_v2

Preferred

Name

4418-73-9

Role

alias

Source

itcmdb_public

Preferred

Name

Adonixanthin

Role

alias

Source

itcmdb_public

Preferred

Name

Adonixanthin

Role

alias

Source

HERB_v2

Preferred

Name

All-trans-beta-doradexanthin

Role

alias

Source

HERB_v2

Preferred

Name

All-trans-beta-doradexanthin

Role

alias

Source

itcmdb_public

Preferred

Name

PSZ3Q7662U

Role

alias

Source

HERB_v2

Preferred

Name

PSZ3Q7662U

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Doradexanthin

Role

alias

Source

HERB_v2

Preferred

Name

beta-Doradexanthin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

鲤鱼皮; 金鱼LI YU PI; JIN YUCarp Skin; Crucian Carp(3S,3'R)-Adonixanthin3,3'-Dihydroxyechinenone4-Keto-zeaxanthin4-Ketozeaxanthin4418-73-9AdonixanthinAll-trans-beta-doradexanthinPSZ3Q7662Ubeta-Doradexanthin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN024423HBIN014734

Npass

NPC119806

Tcmid

6476559

Tcmsp

MOL005461

Sym Map

SMIT07214SMIT15208

Pub Chem

16061189

Tcmbank

TCMBANKIN052654TCMBANKIN059702

Etcm Ingredient

Doradexanthin

Itcmdb Generated

ITX-INGREDIENT-486765071542ITX-INGREDIENT-645772461607

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1

Mol Wt

582.8690000000003

Smiles

C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(\C([H])=C([H])\C(=C([H])/C([H])=C([H])\C(=C([H])\C([H])=C([H])\C([H])=C(\C([H])=C([H])/C([H])=C(\C([H])=C([H])/[C@]2([H])C(C([H])([H])[H])(C([H]) ([H])[H])C([H])([H])[C@]([H])(O[H])C([H])=C2C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C(=O)[C@@]1([H])O[H]

Mol Log P

9.726399999999996

Version

v1,v2

In Ch Ikey

YECXHLPYMXGEBI-ZNQVSPAOSA-N

Ob Score

38.1557504838.156

Suppress

Tcm Name

鲤鱼皮; 金鱼

Tcm Name2

LI YU PI; JIN YU

Mol2 Path

/TCM_database/2003_3d_all/2617.mol2

Reference

6, 660

Num Hdonors

Tcm Name En

Carp Skin; Crucian Carp

Drug Likeness

0.252

Num Hacceptors

Isomeric Smiles

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C

Molecule Weight

584.96

Canonical Smiles

CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C

Herb Alias Names

Adonixanthin4-Ketozeaxanthin4-Keto-zeaxanthin(3S,3'R)-Adonixanthin3,3'-Dihydroxyechinenonebeta-Doradexanthin4418-73-9All-trans-beta-doradexanthinPSZ3Q7662U

Molecular Weight

582.410

Molecular Weight

582.9 g/mol

Molecule Formula

C40H54O3

Molecular Formula

C40H54O3

Molecular Formula

C40H56O3

Molecular Formula

C40H54O3

Num Rotatable Bonds

Link Ingredient Id

7214.0

Fda Maximum Daily Dose (Fdamdd)

0.974

Quantitative Estimate Of Drug Likeness（Qed）

0.206