IngredientID 16190

Daphnodorin b

C30H22O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16190
Core Entity Id: 21164
Source Entity Count: 1
Preferred Name: Daphnodorin b
Name En
Pubchem Id: 72427
Smiles Canonical: C1C(C(OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O
Molecular Formula: C30H22O10
Molecular Weight: 542.4960
Inchikey: JBNFGJOTOPTIDE-RBISFHTESA-N
Inchi: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1
Isomeric Smiles: C1[C@@H]([C@H](OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O
Cas Id
Ob Score
Mol Logp: 4.6015
Num H Donors: 7
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.1590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Daphnodorin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Daphnodorin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Daphnodorin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daphnodorin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

了哥王根

Role

TCM_name

Source

TCMBank

Preferred

Name

LIAO GE WANG GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Indian Stringbush Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo(2,3-h)chromen-9-yl)-(2,4,6-trihydroxyphenyl)methanone

Role

alias

Source

itcmdb_public

Preferred

Name

95733-02-1

Role

alias

Source

HERB_v2

Preferred

Name

95733-02-1

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2273052

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2273052

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50241941

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50241941

Role

alias

Source

itcmdb_public

Preferred

Name

Methanone, (3,4-dihydro-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-2H-furo(2,3-h)-l-benzopyran-9-yl)(2,4,6-trihydroxyphenyl)-, trans-(-)-

Role

alias

Source

HERB_v2

Preferred

Name

Methanone, (3,4-dihydro-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-2H-furo(2,3-h)-l-benzopyran-9-yl)(2,4,6-trihydroxyphenyl)-, trans-(-)-

Role

alias

Source

itcmdb_public

Preferred

Name

NSC698798

Role

alias

Source

HERB_v2

Preferred

Name

NSC698798

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1229973

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1229973

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

了哥王根LIAO GE WANG GENIndian Stringbush Root((2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo(2,3-h)chromen-9-yl)-(2,4,6-trihydroxyphenyl)methanone95733-02-1CHEMBL2273052DTXSID50241941Methanone, (3,4-dihydro-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-2H-furo(2,3-h)-l-benzopyran-9-yl)(2,4,6-trihydroxyphenyl)-, trans-(-)-NSC698798SCHEMBL1229973[(2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022686

Npass

NPC53252

Tcmid

4650

Pub Chem

72427

Tcmbank

TCMBANKIN049129

Etcm Ingredient

Daphnodorin B

Itcmdb Generated

ITX-INGREDIENT-04FCDDA108CF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1

Mol Wt

542.4960000000003

Mol Log P

4.601500000000009

In Ch Ikey

JBNFGJOTOPTIDE-RBISFHTESA-N

Tcm Name

了哥王根

Tcm Name2

LIAO GE WANG GEN

Mol2 Path

/TCM_database/2007_3d_all/04651.mol2

Reference

2268, 1521

Num Hdonors

Tcm Name En

Indian Stringbush Root

Drug Likeness

0.159

Num Hacceptors

Isomeric Smiles

C1[C@@H]([C@H](OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O

Canonical Smiles

C1C(C(OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O

Herb Alias Names

95733-02-1[(2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanoneDTXSID50241941[(2r,3s)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2h-furo[2,3-h]chromen-9-yl](2,4,6-trihydroxyphenyl)methanoneNSC698798Methanone, (3,4-dihydro-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-2H-furo(2,3-h)-l-benzopyran-9-yl)(2,4,6-trihydroxyphenyl)-, trans-(-)-((2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo(2,3-h)chromen-9-yl)-(2,4,6-trihydroxyphenyl)methanoneSCHEMBL1229973CHEMBL2273052

Molecular Weight

542.120

Molecular Weight

542.5 g/mol

Molecular Formula

C30H22O10

Molecular Formula

C30H22O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.335

Quantitative Estimate Of Drug Likeness（Qed）

0.096