IngredientID 1385

Iridotectoral b

C30H46O5

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1385
Core Entity Id: 4732
Source Entity Count: 1
Preferred Name: Iridotectoral b
Name En
Pubchem Id: 101615676
Smiles Canonical: CC(=CCCC(=C)C=CC=C(CO)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)C
Molecular Formula: C30H46O5
Molecular Weight: 486.6930
Inchikey: FJMSYPZPFIHYMV-XYDPQHMRSA-N
Inchi: InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28+,29-,30-/m0/s1
Isomeric Smiles: CC(=CCCC(=C)/C=C/C=C(/CO)\[C@@H]1CC[C@@]2([C@@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C
Cas Id: 138521-96-7
Ob Score: 22.8576
Mol Logp: 4.9701
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 11
Drug Likeness: 0.1310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

28-Deacetylbelamcandal

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

28-Deacetylbelamcandal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

28-deacetylbelamcandal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

28-deacetylbelamcandal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

28-deacetylbelamcandal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Iridotectoral B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Iridotectoral B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Iridotectoral b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Iridotectoral b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

鸢尾

Role

TCM_name

Source

TCMBank

Preferred

Name

YUAN WEI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Roof Iris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2Z)-2-((3S,4R,5S,6R,10S)-4,10-dihydroxy-3-((2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)decan-7-ylidene)propanal

Role

alias

Source

itcmdb_public

Preferred

Name

(2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

Role

alias

Source

HERB_v2

Preferred

Name

138521-96-7

Role

alias

Source

itcmdb_public

Preferred

Name

138521-96-7

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 8443

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 8443

Role

alias

Source

HERB_v2

Preferred

Name

Propanal, 2-((1R,2S,5S,6R,10S)-1,10-dihydroxy-2-((1E,3E)-1-(hydroxymethyl)-9-methyl-5-methylene-1,3,8-decatrienyl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)dec-7-ylidene)-, (2Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

Propanal, 2-((1R,2S,5S,6R,10S)-1,10-dihydroxy-2-((1E,3E)-1-(hydroxymethyl)-9-methyl-5-methylene-1,3,8-decatrienyl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)dec-7-ylidene)-, (2Z)-

Role

alias

Source

HERB_v2

Preferred

Name

iridotectoral b

Role

alias

Source

TCMBank

Preferred

Name

Belamcandal; 2(7)e-isomer,o-de-ac

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

belamcandal; 2(7)e-isomer,o-de-ac

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

28-Deacetylbelamcandal鸢尾YUAN WEIRoof Iris(2Z)-2-((3S,4R,5S,6R,10S)-4,10-dihydroxy-3-((2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)decan-7-ylidene)propanal(2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal138521-96-7CCRIS 8443Propanal, 2-((1R,2S,5S,6R,10S)-1,10-dihydroxy-2-((1E,3E)-1-(hydroxymethyl)-9-methyl-5-methylene-1,3,8-decatrienyl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)dec-7-ylidene)-, (2Z)-Belamcandal; 2(7)e-isomer,o-de-ac

Cross References

Trusted external identifiers retained for this final record.

Cas

138521-96-7280575-70-4

Herb

HBIN005045HBIN030296HBIN017710

Npass

NPC118044NPC96807

Tcmid

11148

Tcmsp

MOL003746

Sym Map

SMIT05773

Tcm Id

6404

Pub Chem

1016156761079112653184766440311

Tcmbank

TCMBANKIN053287TCMBANKIN058818TCMBANKIN003427

Etcm Ingredient

Iridotectoral B

Itcmdb Generated

ITX-INGREDIENT-85F928F3F5BCITX-INGREDIENT-CCCBBE08F24F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28+,29-,30-/m0/s1InChI=1S/C32H50O4/c1-8-26(15-10-14-24(4)13-9-12-23(2)3)28-18-20-32(30(28)36-7)29(16-11-21-33)27(25(5)22-34)17-19-31(32,6)35/h10,12,14-15,22,28-30,33,35H,4,8-9,11,13,16-21H2,1-3,5-7H3/b14-10+,26-15-,27-25+/t28?,29-,30?,31+,32+/m1/s1

Mol Wt

486.6930000000004498.7480000000004

Cas Id

138521-96-7

Smiles

CC(=CCCC(=C)C=CC=C(CO)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)C[C@]1([H])(C([H])([H])C([H])([H])C([H])([H])O[H])\C(=C(/C([H])=O)\C([H])([H])[H])\C([H])([H])C([H])([H])[C@](C([H])([H])[H])(O[H])[C@@]12C([H])([H])C([H])([H])[C@@]([H])(\C(=C([H])/C([H])=C([H])/C(=C( [H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])C([H])([H])[H])[C@@]2([H])O[H]

Mol Log P

4.9701000000000067.041900000000011

Version

v1,v2

In Ch Ikey

FJMSYPZPFIHYMV-XYDPQHMRSA-NXVFORSWJIMCHND-ADWNQYOQSA-N

Ob Score

22.8575669222.85756722.858

Suppress

Tcm Name

鸢尾

Tcm Name2

YUAN WEI

Mol2 Path

/TCM_database/2003_3d_all/4307.mol2

Reference

767

Num Hdonors

Tcm Name En

Roof Iris

Drug Likeness

0.1310.143

Num Hacceptors

Isomeric Smiles

CC(=CCCC(=C)/C=C/C=C(/CO)\[C@@H]1CC[C@@]2([C@@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)CCC/C(=C/C=C/C(=C)CCC=C(C)C)/C1CC[C@@]2(C1OC)[C@@H](/C(=C(\C)/C=O)/CC[C@]2(C)O)CCCO

Molecule Weight

486.76

Canonical Smiles

CC(=CCCC(=C)C=CC=C(CO)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)CCCC(=CC=CC(=C)CCC=C(C)C)C1CCC2(C1OC)C(C(=C(C)C=O)CCC2(C)O)CCCO

Herb Alias Names

138521-96-7CCRIS 8443(2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanalPropanal, 2-((1R,2S,5S,6R,10S)-1,10-dihydroxy-2-((1E,3E)-1-(hydroxymethyl)-9-methyl-5-methylene-1,3,8-decatrienyl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)dec-7-ylidene)-, (2Z)-(2Z)-2-((3S,4R,5S,6R,10S)-4,10-dihydroxy-3-((2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)decan-7-ylidene)propanal

Molecular Weight

486.330

Molecular Weight

486.68

Molecular Formula

C30H46O5

Molecular Formula

C30H46O5C31H48O4

Molecular Formula

C30H46O5C32H50O4

Num Rotatable Bonds

1112

Fda Maximum Daily Dose (Fdamdd)

0.925

Quantitative Estimate Of Drug Likeness（Qed）

0.143