IngredientID 221

Asimicin

C35H62O7

Relationship Network

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Herb: 7Ingredient: 1Links: 7

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 221
Core Entity Id: 2203
Source Entity Count: 1
Preferred Name: Asimicin
Name En
Pubchem Id: 10100032
Smiles Canonical: CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)O
Molecular Formula: C35H62O7
Molecular Weight: 594.8740
Inchikey: MBABCNBNDNGODA-UOCXRWNNSA-N
Inchi: InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3
Isomeric Smiles: CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)O
Cas Id
Ob Score
Mol Logp: 7.0777
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 23
Drug Likeness: 0.0700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

22-Epimolvizarin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

22-Epimolvizarin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

22-epimolvizarin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

22-epimolvizarin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

22-epimolvizarin; parviflorin; asimicin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Asimicin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Asimicin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Asimicin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Asimicin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Parviflorin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Parviflorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Parviflorin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Parviflorin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

刺果番荔枝

Role

TCM_name

Source

TCMBank

Preferred

Name

泡泡树

Role

TCM_name

Source

TCMBank

Preferred

Name

番荔枝

Role

TCM_name

Source

TCMBank

Preferred

Name

CI GUO FAN LI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

FAN LI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

PAO PAO SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Custard Apple

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Guanabana

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pawpaw

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S)-4-((2R,11R)-2,11-dihydroxy-11-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)undecyl)-2-methyl-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-uran-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-uran-5-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

102989-24-2

Role

alias

Source

HERB_v2

Preferred

Name

102989-24-2

Role

alias

Source

itcmdb_public

Preferred

Name

152378-19-3

Role

alias

Source

itcmdb_public

Preferred

Name

152378-19-3

Role

alias

Source

HERB_v2

Preferred

Name

3-{2,11-dihydroxy-11-[octahydro-5'-(1-hydroxyundecyl)[2,2'-bifuran]-5-yl]undecyl }-5-methyl-2(5H)-furanone

Role

alias

Source

HERB_v2

Preferred

Name

3-{2,11-dihydroxy-11-[octahydro-5'-(1-hydroxyundecyl)[2,2'-bifuran]-5-yl]undecyl }-5-methyl-2(5H)-furanone

Role

alias

Source

itcmdb_public

Preferred

Name

4-[2,11-Dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

4-[2,11-Dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040746594

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040746594

Role

alias

Source

HERB_v2

Preferred

Name

Atemoyacin A

Role

alias

Source

itcmdb_public

Preferred

Name

Atemoyacin A

Role

alias

Source

HERB_v2

Preferred

Name

Bullatacin

Role

alias

Source

itcmdb_public

Preferred

Name

Bullatacin

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:176190

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:176190

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL448258

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL448258

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL65635

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL65635

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID201101100

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201101100

Role

alias

Source

HERB_v2

Preferred

Name

REL-SQUAMOCIN-H

Role

alias

Source

HERB_v2

Preferred

Name

REL-SQUAMOCIN-H

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL14666083

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL14666083

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL18052270

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL18052270

Role

alias

Source

HERB_v2

Preferred

Name

Squamocin E

Role

alias

Source

itcmdb_public

Preferred

Name

Squamocin E

Role

alias

Source

HERB_v2

Preferred

Name

YVZIPERWMPDEIZ-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

YVZIPERWMPDEIZ-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

22-Epimolvizarin22-epimolvizarin; parviflorin; asimicinParviflorin刺果番荔枝泡泡树番荔枝CI GUO FAN LI ZHIFAN LI ZHIPAO PAO SHUCustard AppleGuanabanaPawpaw(2S)-4-((2R,11R)-2,11-dihydroxy-11-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)undecyl)-2-methyl-2H-furan-5-one(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-uran-5-one(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one102989-24-2152378-19-33-{2,11-dihydroxy-11-[octahydro-5'-(1-hydroxyundecyl)[2,2'-bifuran]-5-yl]undecyl }-5-methyl-2(5H)-furanone4-[2,11-Dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-oneAKOS040746594Atemoyacin ABullatacinCHEBI:176190CHEMBL448258CHEMBL65635DTXSID201101100REL-SQUAMOCIN-HSCHEMBL14666083SCHEMBL18052270Squamocin EYVZIPERWMPDEIZ-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003726HBIN003729HBIN017074HBIN038880

Npass

NPC171135NPC274446

Tcmid

1666518566971

Pub Chem

10100032103261649960731

Tcmbank

TCMBANKIN009649TCMBANKIN013789TCMBANKIN040304TCMBANKIN060998

Etcm Ingredient

22-EpimolvizarinAsimicinParviflorin

Itcmdb Generated

ITX-INGREDIENT-03783652E718ITX-INGREDIENT-1E7BC4C765C0ITX-INGREDIENT-238E982147DFITX-INGREDIENT-334A389962C1ITX-INGREDIENT-7E37BD2D869BITX-INGREDIENT-D972F10BD188

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29+,30+,31+,32+,33+,34+/m0/s1InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1

Mol Wt

594.8740000000007622.9280000000008

Smiles

CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)O

Mol Log P

7.077700000000017.857900000000006

In Ch Ikey

MBABCNBNDNGODA-UOCXRWNNSA-NYVZIPERWMPDEIZ-GHRGOOLJSA-NYVZIPERWMPDEIZ-UHFFFAOYSA-N

Tcm Name

刺果番荔枝泡泡树番荔枝

Tcm Name2

CI GUO FAN LI ZHIFAN LI ZHIPAO PAO SHU

Mol2 Path

/TCM_database/2007_3d_all/01856.mol2/TCM_database/2007_3d_all/06972.mol2/TCM_database/2007_3d_all/16677.mol2

Reference

3731, 3730, 3732, 37335377886

Num Hdonors

Tcm Name En

Custard AppleGuanabanaPawpaw

Drug Likeness

0.070.086

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)OCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)OCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O

Canonical Smiles

CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)OCCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O

Herb Alias Names

152378-19-34-[2,11-Dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-oneAtemoyacin ASquamocin EYVZIPERWMPDEIZ-UHFFFAOYSA-N3-{2,11-dihydroxy-11-[octahydro-5'-(1-hydroxyundecyl)[2,2'-bifuran]-5-yl]undecyl }-5-methyl-2(5H)-furanone3-{2,11-dihydroxy-11-[octahydro-5'-(1-hydroxyundecyl)[2,2'-bifuran]-5-yl]undecyl}-5-methyl-2(5H)-furanone

Molecular Weight

594.450622.480

Molecular Weight

594.9 g/mol

Molecular Formula

C35H62O7C37H66O7

Molecular Formula

C35H62O7

Molecular Formula

C35H62O7C37H66O7

Num Rotatable Bonds

2325

Fda Maximum Daily Dose (Fdamdd)

0.6120.7520.761

Quantitative Estimate Of Drug Likeness（Qed）

0.0810.096