IngredientID 23663

Kandelin a1

C39H32O15

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23663
Core Entity Id: 29488
Source Entity Count: 1
Preferred Name: Kandelin a1
Name En
Pubchem Id: 442686
Smiles Canonical: C1(=O)C([H])([H])[C@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])c(c3c([C@]([H])(c4c(O[C@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@@]([H])(O[H])C6([H])[H])c6c(O[H])c([H])c4O[H])[C@@](O[H])([H])[C@@]([H] )(c7c([H])c(O[H])c(O[H])c([H])c7[H])O3)c(O[H])c8[H])c8O1
Molecular Formula: C39H32O15
Molecular Weight: 740.6700
Inchikey: NWZBNZUABGSPSN-ZBBQFUFDSA-N
Inchi: InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1
Isomeric Smiles: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O
Cas Id
Ob Score
Mol Logp: 4.1416
Num H Donors: 11
Num H Acceptors: 15
Num Rotatable Bonds: 4
Drug Likeness: 0.0700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Kandelin A-1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kandelin A-1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Kandelin a1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kandelin a1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

QIU QIE SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Kandelia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

88903-77-9

Role

alias

Source

HERB_v2

Preferred

Name

88903-77-9

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:6110

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:6110

Role

alias

Source

itcmdb_public

Preferred

Name

Cinchonain-1a-(4beta->8)-catechin

Role

alias

Source

itcmdb_public

Preferred

Name

Cinchonain-1a-(4beta->8)-catechin

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00331907

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00331907

Role

alias

Source

HERB_v2

Preferred

Name

Kandelin A-1

Role

alias

Source

itcmdb_public

Preferred

Name

Kandelin A-1

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12030013

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12030013

Role

alias

Source

itcmdb_public

Preferred

Name

Q27107075

Role

alias

Source

HERB_v2

Preferred

Name

Q27107075

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL21825583

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL21825583

Role

alias

Source

HERB_v2

Preferred

Name

秋茄树

Role

TCM_name

Source

TCMBank

Preferred

Name

kandelin a-1

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Kandelin A-1QIU QIE SHUKandelia(2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one88903-77-9CHEBI:6110Cinchonain-1a-(4beta->8)-catechinDTXSID00331907LMPK12030013Q27107075SCHEMBL21825583秋茄树

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032029

Npass

NPC107486

Tcmid

1212431397

Pub Chem

442686

Tcmbank

TCMBANKIN017217TCMBANKIN049413

Etcm Ingredient

Kandelin A-1

Itcmdb Generated

ITX-INGREDIENT-802126FEA266ITX-INGREDIENT-A5AFE3C78E24

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1

Mol Wt

740.6700000000008

Smiles

C1(=O)C([H])([H])[C@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])c(c3c([C@]([H])(c4c(O[C@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@@]([H])(O[H])C6([H])[H])c6c(O[H])c([H])c4O[H])[C@@](O[H])([H])[C@@]([H] )(c7c([H])c(O[H])c(O[H])c([H])c7[H])O3)c(O[H])c8[H])c8O1

Mol Log P

4.141600000000013

In Ch Ikey

NWZBNZUABGSPSN-ZBBQFUFDSA-N

Tcm Name

秋茄树

Tcm Name2

QIU QIE SHU

Mol2 Path

/TCM_database/2003_3d_all/4678.mol2

Reference

658

Num Hdonors

Tcm Name En

Kandelia

Drug Likeness

0.07

Num Hacceptors

Isomeric Smiles

C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O

Canonical Smiles

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C(CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O

Herb Alias Names

Kandelin A-188903-77-9Cinchonain-1a-(4beta->8)-catechin(2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-oneCHEBI:6110SCHEMBL21825583DTXSID00331907LMPK12030013Q27107075

Molecular Weight

740.170

Molecular Weight

740.7 g/mol

Molecular Formula

C39H32O15

Molecular Formula

C39H32O15

Molecular Formula

C39H32O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.916

Quantitative Estimate Of Drug Likeness（Qed）

0.070