IngredientID 14874

Clerodendrin

C27H26O17

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14874
Core Entity Id: 19698
Source Entity Count: 1
Preferred Name: Clerodendrin
Name En
Pubchem Id: 5488004
Smiles Canonical: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O
Molecular Formula: C27H26O17
Molecular Weight: 622.4880
Inchikey: SJFTVAAHLRFBST-DBFWEQBMSA-N
Inchi: InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
Isomeric Smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O
Cas Id: 119738-57-7
Ob Score: 13.2340
Mol Logp: -1.9413
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Clerodendrin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Clerodendrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Clerodendrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Clerodendrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Clerodendrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Clerodendrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-oxan-3-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-chromenyl]oxy]-3-tetrahydropyranyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

119738-57-7

Role

alias

Source

HERB_v2

Preferred

Name

119738-57-7

Role

alias

Source

TCMBank

Preferred

Name

119738-57-7

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin-7-O-glucuronopyranosyl(1-2)-glucuronopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Apigenin-7-O-glucuronopyranosyl(1-2)-glucuronopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

C27H26O17

Role

alias

Source

itcmdb_public

Preferred

Name

C27H26O17

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID1075060

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID1075060

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10152569

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10152569

Role

alias

Source

itcmdb_public

Preferred

Name

apigenin-7-O-glucuronopyranosyl(1--2)-glucuronopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin-7-O-Diglucuronide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Apigenin-7-O-diglucuronide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Apigenin-7-o-diglucuronide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

回回苏梗

Role

TCM_name

Source

TCMBank

Preferred

Name

HUI HUI SU GENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Crisped Common Perilla Stem

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Apigenin 7-O-diglucuronide

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin 7-diglucuronide

Role

alias

Source

itcmdb_public

Preferred

Name

DA-50638

Role

alias

Source

HERB_v2

Preferred

Name

XA161656

Role

alias

Source

HERB_v2

Preferred

Name

apigenin-7-O-diglucuronide

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl O-beta-D-glucopyranuronosyl-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-oxan-3-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-chromenyl]oxy]-3-tetrahydropyranyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid119738-57-7Apigenin-7-O-glucuronopyranosyl(1-2)-glucuronopyranosideC27H26O17DTXCID1075060DTXSID10152569apigenin-7-O-glucuronopyranosyl(1--2)-glucuronopyranosidebeta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-Apigenin-7-O-Diglucuronide回回苏梗HUI HUI SU GENGCrisped Common Perilla StemApigenin 7-O-diglucuronideApigenin 7-diglucuronideDA-50638XA161656beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl O-beta-D-glucopyranuronosyl-

Cross References

Trusted external identifiers retained for this final record.

Cas

119738-57-7

Herb

HBIN021106HBIN016470

Npass

NPC56014NPC165991

Tcmid

148940258

Tcmsp

MOL013333

Sym Map

SMIT13997SMIT22394

Pub Chem

5488004126843388

Tcmbank

TCMBANKIN016452TCMBANKIN046860

Etcm Ingredient

ClerodendrinApigenin-7-O-diglucuronide

Itcmdb Generated

ITX-INGREDIENT-694754A6DA48ITX-INGREDIENT-C815CA2C29D4ITX-INGREDIENT-DDB2B9F56FF5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1

Mol Wt

622.4880000000005

Cas Id

119738-57-7

Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O

Mol Log P

-1.941299999999998

Version

v1,v2

In Ch Ikey

SJFTVAAHLRFBST-DBFWEQBMSA-N

Ob Score

13.23413.2342713.23427028

Suppress

Tcm Name

回回苏梗

Tcm Name2

HUI HUI SU GENG

Mol2 Path

/TCM_database/2007_3d_all/01489.mol2

Reference

660

Num Hdonors

Tcm Name En

Crisped Common Perilla Stem

Drug Likeness

0.138

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O

Molecule Weight

622.53

Canonical Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O

Herb Alias Names

119738-57-7(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidDTXSID10152569Apigenin-7-O-glucuronopyranosyl(1-2)-glucuronopyranosidebeta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-apigenin-7-O-glucuronopyranosyl(1--2)-glucuronopyranoside(2S,3S,4S,5R,6R)-6-((2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acidC27H26O17DTXCID1075060

Molecular Weight

622.120

Molecular Weight

622.49

Molecular Formula

C27H26O17

Molecular Formula

C27H26O17

Molecular Formula

C27H26O17

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.138