IngredientID 31990

Rolliniastatin 1

C37H66O7

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Herb: 7Ingredient: 1Target: 2Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31990
Core Entity Id: 38746
Source Entity Count: 1
Preferred Name: Rolliniastatin 1
Name En
Pubchem Id: 101993683
Smiles Canonical: CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O
Molecular Formula: C37H66O7
Molecular Weight: 622.9280
Inchikey: MBABCNBNDNGODA-JLWJZSOHSA-N
Inchi: InChI=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-/m1/s1
Isomeric Smiles: CCCCCCCCCC[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)O
Cas Id
Ob Score
Mol Logp: 7.8579
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 25
Drug Likeness: 0.0700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rolliniastatin 1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rolliniastatin 1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rolliniastatin 1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rolliniastatin 1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

rolliniastatin 1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

111056-97-4

Role

alias

Source

itcmdb_public

Preferred

Name

111056-97-4

Role

alias

Source

HERB_v2

Preferred

Name

AC1NS1MQ

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL453675

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL453675

Role

alias

Source

itcmdb_public

Preferred

Name

NSC326672

Role

alias

Source

TCMBank

Preferred

Name

Rolliniastatin 1

Role

alias

Source

TCMBank

Preferred

Name

Bullatacin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

泡状番荔枝

Role

TCM_name

Source

TCMBank

Preferred

Name

PAO ZHUANG FAN LI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bullate Custardapple*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

102989-24-2

Role

alias

Source

itcmdb_public

Preferred

Name

123123-32-0

Role

alias

Source

itcmdb_public

Preferred

Name

2(5H)-Furanone, 3-[(2R,13R)-2,13-dihydroxy-13-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]tridecyl]-5-methyl-, (5S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Asimicin

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68972

Role

alias

Source

itcmdb_public

Preferred

Name

REL-SQUAMOCIN-G

Role

alias

Source

HERB_v2

Preferred

Name

squamocin-G

Role

alias

Source

HERB_v2

Preferred

Name

Annonareticin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

annonareticin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Bullatacin

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

2(5H)-Furanone, 3-(2,13-dihydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-, (2R-(2alpha(2'R*,5'R*(S*)),5beta(1(S*),2R*,13R*)))-

Role

alias

Source

HERB_v2

Preferred

Name

LI 12105

Role

alias

Source

itcmdb_public

Preferred

Name

Squamocin G

Role

alias

Source

HERB_v2

Preferred

Name

Annonin VI

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Annonin vi

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

annonin vi

Role

preferred

Source

TCMBank

Preferred

Yes

Name

123805-39-0

Role

alias

Source

itcmdb_public

Preferred

Name

129212-94-8

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-25-desoxyneorollinicin

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

OH-Donr

Role

alias

Source

HERB_v2

Preferred

Name

rolliniastatin

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R)-4-((2S,13S)-2,13-dihydroxy-13-((2S,5R)-5-((2R,5S)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(5S)-5-[(2S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one111056-97-4AC1NS1MQCHEMBL453675NSC326672Bullatacin泡状番荔枝PAO ZHUANG FAN LI ZHIBullate Custardapple*(2S)-4-((2R,13R)-2,13-dihydroxy-13-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one102989-24-2123123-32-02(5H)-Furanone, 3-[(2R,13R)-2,13-dihydroxy-13-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]tridecyl]-5-methyl-, (5S)-AsimicinCHEBI:68972REL-SQUAMOCIN-Gsquamocin-GAnnonareticin(+)-Bullatacin(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one2(5H)-Furanone, 3-(2,13-dihydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-, (2R-(2alpha(2'R*,5'R*(S*)),5beta(1(S*),2R*,13R*)))-LI 12105Squamocin GAnnonin VI123805-39-0129212-94-84-Hydroxy-25-desoxyneorollinicin4-[2,13-dihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-oneOH-Donrrolliniastatin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042395HBIN019008HBIN016224HBIN016226

Npass

NPC122924NPC308087

Tcmid

18884273513171319

Sym Map

SMIT17491

Pub Chem

101993683137130155352043111249941187011781836131300565319146

Tcmbank

TCMBANKIN022497TCMBANKIN038035TCMBANKIN018663TCMBANKIN024669

Etcm Ingredient

Rolliniastatin 1BullatacinAnnonareticinAnnonin VI

Itcmdb Generated

ITX-INGREDIENT-8BE63ACA3801ITX-INGREDIENT-C5820651DBFAITX-INGREDIENT-5BAC4580D7F1ITX-INGREDIENT-CFFEF2DEDE61

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=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-/m1/s1

Mol Wt

622.9280000000008

Smiles

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

Mol Log P

7.857900000000006

Version

v1,v2

In Ch Ikey

MBABCNBNDNGODA-JLWJZSOHSA-N

Suppress

Tcm Name

泡状番荔枝

Tcm Name2

PAO ZHUANG FAN LI ZHI

Mol2 Path

/TCM_database/2007_3d_all/02735.mol2

Reference

2167, 5377

Num Hdonors

Tcm Name En

Bullate Custardapple*

Drug Likeness

0.07

Num Hacceptors

Isomeric Smiles

CCCCCCCCCC[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)O

Canonical Smiles

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

Herb Alias Names

(2R)-4-((2S,13S)-2,13-dihydroxy-13-((2S,5R)-5-((2R,5S)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one(2R)-4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-oneCHEMBL453675111056-97-4

Molecular Weight

622.480

Molecular Weight

622.9 g/mol

Molecular Formula

C37H66O7

Molecular Formula

C37H66O7

Molecular Formula

C37H66O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.575

Quantitative Estimate Of Drug Likeness（Qed）

0.081