IngredientID 15957

Cylindrin

C31H52O

Relationship Network

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Herb: 10Ingredient: 1Target: 2Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15957
Core Entity Id: 20905
Source Entity Count: 1
Preferred Name: Cylindrin
Name En
Pubchem Id: 189045
Smiles Canonical: CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C
Molecular Formula: C31H52O
Molecular Weight: 440.7560
Inchikey: MRNPHCMRIQYRFU-UWAWSDATSA-N
Inchi: InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1
Isomeric Smiles: CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C
Cas Id: 17904-55-1
Ob Score: 10.7590
Mol Logp: 8.6789
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 2
Drug Likeness: 0.3900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hollow Cylinder Protein Complex

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cylindrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cylindrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cylindrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cylindrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cylindrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hollow Cylinder Protein Complex

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hollow cylinder protein complex

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hollow cylinder protein complex

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hollow cylinder protein complex

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

淡竹叶; 茅草叶; 淡竹叶根; 白茅根

Role

TCM_name

Source

TCMBank

Preferred

Name

DAN ZHU YE; MAO CAO YE; DAN ZHU YE GEN; BAI MAO GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Lophatherum; Lalang Grass Leaf; Common Lophatherum Root; Lalang Grass Rhizome

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysene

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

Role

alias

Source

HERB_v2

Preferred

Name

(5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

Role

alias

Source

TCMBank

Preferred

Name

17904-55-1

Role

alias

Source

HERB_v2

Preferred

Name

17904-55-1

Role

alias

Source

TCMBank

Preferred

Name

17904-55-1

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSZHW

Role

alias

Source

TCMBank

Preferred

Name

AKOS040745691

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040745691

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81166

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81166

Role

alias

Source

HERB_v2

Preferred

Name

Cylindrin

Role

alias

Source

HERB_v2

Preferred

Name

Cylindrin

Role

alias

Source

itcmdb_public

Preferred

Name

D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-

Role

alias

Source

HERB_v2

Preferred

Name

D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-

Role

alias

Source

TCMBank

Preferred

Name

DA-62600

Role

alias

Source

HERB_v2

Preferred

Name

DA-62600

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30939172

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30939172

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL3679265

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL3679265

Role

alias

Source

HERB_v2

Preferred

Name

Arborinol methyl ether

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

arborinol methyl ether

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3a-methoxyarbor-9(11)-ene

Role

alias

Source

itcmdb_public

Preferred

Name

Arundoin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

arundoin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3R,3AR,5AR,5BR,7AR,9S,11AS,13AS,13BR)-3-ISOPROPYL-9-METHOXY-3A,5A,8,8,11A,13A-HEXAMETHYL-1H,2H,3H,4H,5H,5BH,6H,7H,7AH,9H,10H,11H,13H,13BH-CYCLOPENTA[A]CHRYSENE

Role

alias

Source

TCMBank

Preferred

Name

(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

Role

alias

Source

itcmdb_public

Preferred

Name

4555-56-0

Role

alias

Source

itcmdb_public

Preferred

Name

555A560

Role

alias

Source

TCMBank

Preferred

Name

C16916

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:80794

Role

alias

Source

TCMBank

Preferred

Name

D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3.beta.-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Q-100927

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL3679263

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC39205517

Role

alias

Source

TCMBank

Preferred

Name

龙须草;淡竹叶根;白茅根;淡竹叶

Role

TCM_name

Source

TCMBank

Preferred

Name

LONG XU CAO II;DAN ZHU YE GEN;BAI MAO GEN;DAN ZHU YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hard B Iuegrass ;Common Lophatherum Root;Lalang Grass Rhizome ;Common Lophatherum

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Hollow Cylinder Protein Complex淡竹叶; 茅草叶; 淡竹叶根; 白茅根DAN ZHU YE; MAO CAO YE; DAN ZHU YE GEN; BAI MAO GENCommon Lophatherum; Lalang Grass Leaf; Common Lophatherum Root; Lalang Grass Rhizome(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysene(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene(5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene17904-55-1AC1NSZHWAKOS040745691CHEBI:81166D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-DA-62600DTXSID30939172SCHEMBL3679265Arborinol methyl ether3a-methoxyarbor-9(11)-eneArundoin(3R,3AR,5AR,5BR,7AR,9S,11AS,13AS,13BR)-3-ISOPROPYL-9-METHOXY-3A,5A,8,8,11A,13A-HEXAMETHYL-1H,2H,3H,4H,5H,5BH,6H,7H,7AH,9H,10H,11H,13H,13BH-CYCLOPENTA[A]CHRYSENE(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene4555-56-0555A560C16916CHEBI:80794D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3.beta.)-D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3.beta.-methoxy-Q-100927SCHEMBL3679263ZINC39205517龙须草;淡竹叶根;白茅根;淡竹叶LONG XU CAO II;DAN ZHU YE GEN;BAI MAO GEN;DAN ZHU YEHard B Iuegrass ;Common Lophatherum Root;Lalang Grass Rhizome ;Common Lophatherum

Cross References

Trusted external identifiers retained for this final record.

Cas

17904-55-14555-56-0

Herb

HBIN022397HBIN029470HBIN016596HBIN017011

Npass

NPC261257NPC7370NPC211729

Tcmid

45451823

Tcmsp

MOL001872MOL001879

Sym Map

SMIT00126SMIT04223SMIT01278

Tcm Id

4757216486598

Pub Chem

18904510160005712308619

Tcmbank

TCMBANKIN055579TCMBANKIN059221TCMBANKIN016440TCMBANKIN004715TCMBANKIN051167

Etcm Ingredient

CylindrinArundoin

Itcmdb Generated

ITX-INGREDIENT-4DB15509690FITX-INGREDIENT-5323863F1D8BITX-INGREDIENT-81CDE343DB0EITX-INGREDIENT-CC2CA24A04C0ITX-INGREDIENT-3028B4BDCD4E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1

Mol Wt

440.7560000000003

Cas Id

17904-55-1

Smiles

CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C[C@@]1([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@@]([C@@]([H])(C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H]) C([H])([H])C3([H])[H])(C([H])([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C1(C([H])([H])[H])C([H])([H])[H]

Mol Log P

8.678900000000006

Version

v1,v2

In Ch Ikey

MRNPHCMRIQYRFU-UWAWSDATSA-N

Ob Score

10.7589527410.75911.89811.8984393211.898439;10.758953

Suppress

Tcm Name

淡竹叶; 茅草叶; 淡竹叶根; 白茅根

Tcm Name2

DAN ZHU YE; MAO CAO YE; DAN ZHU YE GEN; BAI MAO GEN

Mol2 Path

/TCM_database/2003_3d_all/1857.mol2

Reference

Num Hdonors

Tcm Name En

Common Lophatherum; Lalang Grass Leaf; Common Lophatherum Root; Lalang Grass Rhizome

Drug Likeness

0.39

Num Hacceptors

Isomeric Smiles

CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C

Molecule Weight

440.83

Canonical Smiles

CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C

Herb Alias Names

17904-55-1(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chryseneD:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chryseneSCHEMBL3679265CHEBI:81166DTXSID30939172AKOS040745691DA-62600

Molecular Weight

440.400

Molecular Weight

440.74

Molecule Formula

C31H52O

Molecular Formula

C31H52O

Molecular Formula

C31H52O

Molecular Formula

C31H52O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.863

Quantitative Estimate Of Drug Likeness（Qed）

0.390